N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 458516
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(=O)cc([nH]c1)C)C(=O)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1c[nH]c(cc1=O)C)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-15-11-19(26)18(13-23-15)21(27)24-12-17-9-6-10-22-20(17)25(2)14-16-7-4-3-5-8-16/h3-11,13H,12,14H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: KKGIUJCIVJQQKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.130962
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7250385
• LogD (pH = 7.4): 2.3898895
• Log P: 2.4135761
• 摩尔折射率: 108.0391 cm^3
• 极化性: 39.77736 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: 1.94
• LOG S: -4.82
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6