4,6-dimethyl-2-oxo-N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 632841
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1n(c2c(n1)cccc2)C(C)C
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)NCc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C19H22N4O2/c1-11(2)23-15-8-6-5-7-14(15)22-16(23)10-20-18(24)17-12(3)9-13(4)21-19(17)25/h5-9,11H,10H2,1-4H3,(H,20,24)(H,21,25)
• InChIKey: SJTVALPDRXWQAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-oxo-N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.032112
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4623059
• LogD (pH = 7.4): 1.5459505
• Log P: 1.5472292
• Molar Refractivity: 97.8538 cm^3
• Polarizability: 37.866127 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 2.25
• LOG S: -3.59