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

• ChemBase编号: 779810
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cccn(c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-24-13-7-11-18(21(24)27)20(26)23-14-17-10-6-12-22-19(17)25(2)15-16-8-4-3-5-9-16/h3-13H,14-15H2,1-2H3,(H,23,26)
• InChIKey: HDYLFFBWWXCANS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.016404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4897522
• LogD (pH = 7.4): 2.1546106
• Log P: 2.1782897
• 摩尔折射率: 107.5456 cm^3
• 极化性: 39.77736 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.62
• LOG S: -3.23
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6