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

• ChemBase编号: 643626
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cc(C)c([nH]c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-15-12-19(22(28)25-16(15)2)21(27)24-13-18-10-7-11-23-20(18)26(3)14-17-8-5-4-6-9-17/h4-12H,13-14H2,1-3H3,(H,24,27)(H,25,28)
• InChIKey: GOXWVQRVDQMCER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.003482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.711509
• LogD (pH = 7.4): 2.3762727
• Log P: 2.4000475
• 摩尔折射率: 112.75 cm^3
• 极化性: 41.61947 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: 2.63
• LOG S: -5.31
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6