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

• ChemBase编号: 484063
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1ccc(=O)n(c1)C)CC
• InChI: InChI=1S/C17H22N4O2/c1-4-21(5-2)16-13(7-6-10-18-16)11-19-17(23)14-8-9-15(22)20(3)12-14/h6-10,12H,4-5,11H2,1-3H3,(H,19,23)
• InChIKey: VRWJMGMPZFETCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.257888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3134351
• LogD (pH = 7.4): 0.9905282
• Log P: 1.0152433
• 摩尔折射率: 92.3551 cm^3
• 极化性: 33.873398 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: 0.75
• LOG S: -2.13
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6