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

• ChemBase编号: 491063
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccc(=O)n(c1)C)CCc1ccccn1
• InChI: InChI=1S/C21H23N5O2/c1-25(13-10-18-7-3-4-11-22-18)20-16(6-5-12-23-20)14-24-21(28)17-8-9-19(27)26(2)15-17/h3-9,11-12,15H,10,13-14H2,1-2H3,(H,24,28)
• InChIKey: WYYIWCXUGIMFKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-6-oxopyridine-3-carboxamide
• 别名: 1-methyl-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.000871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16206136
• LogD (pH = 7.4): 1.0965054
• Log P: 1.1269127
• 摩尔折射率: 109.4908 cm^3
• 极化性: 40.64915 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.21
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7