2,5-Dimethyl-3-pentylpyrazine
PubChem CID: 521746
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| Compound Synonyms | 2,5-Dimethyl-3-pentylpyrazine, 56617-69-7, 2,5-Dimethyl-3-n-pentylpyrazine, SCHEMBL7115020, DTXSID80334719, VJNUCPVMBFFSSP-UHFFFAOYSA-N, 2,5-Dimethyl-3-pentylpyrazine #, Pyrazine, 2,5-dimethyl-3-pentyl-, Pyrazine,2,5-dimethyl-3-pentyl-(9ci), DB-327313 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 25.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyrazine and Piperazine alkaloids |
| Deep Smiles | CCCCCcncC)cnc6C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Diazines |
| Scaffold Graph Node Level | C1CNCCN1 |
| Classyfire Subclass | Pyrazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 136.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dimethyl-3-pentylpyrazine |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18N2 |
| Scaffold Graph Node Bond Level | c1cnccn1 |
| Inchi Key | VJNUCPVMBFFSSP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2,5-dimethyl-3-pentylpyrazine |
| Esol Class | Soluble |
| Functional Groups | cnc |
| Compound Name | 2,5-Dimethyl-3-pentylpyrazine |
| Exact Mass | 178.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.147 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 178.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H18N2/c1-4-5-6-7-11-10(3)12-8-9(2)13-11/h8H,4-7H2,1-3H3 |
| Smiles | CCCCCC1=NC(=CN=C1C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tetramate alkaloids, Peptide alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699005