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

• ChemBase ID: 525792
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCCc1nc2c(n1C)cccc2
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H22N4O2/c1-12-11-13(2)21-19(25)17(12)18(24)20-10-6-9-16-22-14-7-4-5-8-15(14)23(16)3/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: ITGXKSNUIMNFNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034931
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1153158
• LogD (pH = 7.4): 1.2964934
• Log P: 1.2995201
• Molar Refractivity: 98.1408 cm^3
• Polarizability: 37.86733 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.07
• LOG S: -2.58
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 5