N-{[2-(dimethylamino)pyridin-3-yl]methyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 864581
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)NCc1cccnc1N(C)C
• InChI: InChI=1S/C15H18N4O2/c1-10-6-7-12(15(21)18-10)14(20)17-9-11-5-4-8-16-13(11)19(2)3/h4-8H,9H2,1-3H3,(H,17,20)(H,18,21)
• InChIKey: FSGUAIGRNQWZDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-6-methyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.752303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.31369337
• LogD (pH = 7.4): 0.40357053
• Log P: 0.43221322
• 摩尔折射率: 83.8554 cm^3
• 极化性: 30.19704 Å^3
• 极化表面积: 74.33 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: -0.08
• LOG S: -2.53
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4