N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 560591
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1cc2nc(n(c2cc1)C)C
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C18H20N4O2/c1-10-7-11(2)20-18(24)16(10)17(23)19-9-13-5-6-15-14(8-13)21-12(3)22(15)4/h5-8H,9H2,1-4H3,(H,19,23)(H,20,24)
• InChIKey: GHDSXANRHOKJSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034827
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16473025
• LogD (pH = 7.4): 0.8017026
• Log P: 0.82374454
• Molar Refractivity: 93.8001 cm^3
• Polarizability: 35.940685 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: 1.1
• LOG S: -2.5
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 3