N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-propylpyridine-4-carboxamide

• ChemBase ID: 638034
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: C(=O)(N(Cc1c(cncc1)C)C)c1cc(ncc1)CCC
• Canonical SMILES: CCCc1nccc(c1)C(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C17H21N3O/c1-4-5-16-10-14(7-9-19-16)17(21)20(3)12-15-6-8-18-11-13(15)2/h6-11H,4-5,12H2,1-3H3
• InChIKey: BBZPAVCQLAYPFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-propylpyridine-4-carboxamide
• IUPAC Traditional name: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-propylpyridine-4-carboxamide
• Synonyms: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-propylisonicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.44
• LOG S: -1.2
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 84.0892 cm^3
• Polarizability: 31.849543 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0653698
• LogD (pH = 7.4): 2.3447878
• Log P: 2.3502626