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

• ChemBase编号: 401913
• 分子式: C21H19ClN4O2
• 平均质量: 394.85416
• 单一同位素质量: 394.11965355
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H19ClN4O2/c22-18-10-17(12-25-21(18)28)20(27)24-11-15-6-3-8-23-19(15)26-9-7-14-4-1-2-5-16(14)13-26/h1-6,8,10,12H,7,9,11,13H2,(H,24,27)(H,25,28)
• InChIKey: CFGKXHQBCCVJEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-oxo-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.243872
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8408678
• LogD (pH = 7.4): 2.4758885
• Log P: 2.5030985
• 摩尔折射率: 110.6747 cm^3
• 极化性: 40.824 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.88
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4