N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 666503
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCCc1c([nH]c2c1cc(C#N)cc2)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNC(=O)c1c(C)cc(n(c1=O)C)C)c([nH]2)C
• InChI: InChI=1S/C21H22N4O2/c1-12-9-13(2)25(4)21(27)19(12)20(26)23-8-7-16-14(3)24-18-6-5-15(11-22)10-17(16)18/h5-6,9-10,24H,7-8H2,1-4H3,(H,23,26)
• InChIKey: XIGZZHVFMNUUDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.495508
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8575021
• LogD (pH = 7.4): 1.8575023
• Log P: 1.8575023
• 摩尔折射率: 107.1617 cm^3
• 极化性: 40.587757 Å^3
• 极化表面积: 88.99 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: 2.14
• LOG S: -3.93
• 极化表面积: 90.68 Å^2
• 可自由旋转的化学键: 4