5-cyano-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 561876
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1cc(C#N)c(=O)[nH]c1C)C
• InChI: InChI=1S/C21H22N4O2/c1-5-18-12(3)16-7-11(2)6-15(19(16)25-18)10-23-21(27)17-8-14(9-22)20(26)24-13(17)4/h6-8,25H,5,10H2,1-4H3,(H,23,27)(H,24,26)
• InChIKey: JPZGJBOLTQBZEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyano-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-cyano-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-cyano-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 6.876083
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4389246
• LogD (pH = 7.4): 1.9573272
• Log P: 2.4547422
• 摩尔折射率: 107.0913 cm^3
• 极化性: 40.27821 Å^3
• 极化表面积: 97.78 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: 3
• Log P: 2.27
• LOG S: -4.05
• 极化表面积: 101.54 Å^2
• 可自由旋转的化学键: 4