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

• ChemBase编号: 317718
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: Cc1[nH]c(=O)c(cc1C)C(=O)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C19H20N4O2/c1-12-10-17(19(25)22-13(12)2)18(24)21-11-15-4-6-16(7-5-15)23-9-8-20-14(23)3/h4-10H,11H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: ZJMZKFUVHJEHRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003528
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.12478629
• LogD (pH = 7.4): 0.94266117
• Log P: 1.0769747
• 摩尔折射率: 107.9413 cm^3
• 极化性: 36.95192 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.79
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4