N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-chloro-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 463611
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1c[nH]c(=O)c(c1)Cl)Cc1ccccc1
• InChI: InChI=1S/C20H19ClN4O2/c1-25(13-14-6-3-2-4-7-14)18-15(8-5-9-22-18)11-23-19(26)16-10-17(21)20(27)24-12-16/h2-10,12H,11,13H2,1H3,(H,23,26)(H,24,27)
• InChIKey: NYMGMIDVAWKVGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-chloro-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-chloro-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-chloro-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.243902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7746029
• LogD (pH = 7.4): 2.4340582
• Log P: 2.46321
• 摩尔折射率: 107.3651 cm^3
• 极化性: 39.786545 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.2
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6