N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase ID: 670470
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: n1c(n(c2c1cc(CNC(=O)c1[nH]c(=O)ccc1)cc2)C)C
• Canonical SMILES: O=C(c1cccc(=O)[nH]1)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C16H16N4O2/c1-10-18-13-8-11(6-7-14(13)20(10)2)9-17-16(22)12-4-3-5-15(21)19-12/h3-8H,9H2,1-2H3,(H,17,22)(H,19,21)
• InChIKey: PZTZPZCXMHASNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC Traditional name: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-6-oxo-1H-pyridine-2-carboxamide
• Synonyms: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.575503
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24035132
• LogD (pH = 7.4): 0.39418116
• Log P: 0.41869396
• Molar Refractivity: 84.93 cm^3
• Polarizability: 32.256245 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.08
• LOG S: -2.6
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 3