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

• ChemBase编号: 392481
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCCc1c([nH]c2c1cc(C#N)cc2)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNC(=O)c1cnc([nH]c1=O)C1CC1)c([nH]2)C
• InChI: InChI=1S/C20H19N5O2/c1-11-14(15-8-12(9-21)2-5-17(15)24-11)6-7-22-19(26)16-10-23-18(13-3-4-13)25-20(16)27/h2,5,8,10,13,24H,3-4,6-7H2,1H3,(H,22,26)(H,23,25,27)
• InChIKey: FWVOODNTQHRWBH-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]-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-cyclopropyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.948179
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4421036
• LogD (pH = 7.4): 1.4315213
• Log P: 1.4422426
• 摩尔折射率: 100.8675 cm^3
• 极化性: 38.981663 Å^3
• 极化表面积: 110.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.08
• LOG S: -3.02
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 5