1-(2-ethyl-6-methylphenyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 721171
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CC(C(=O)Nc2n3c(nc2)CCCC3)C1)c1c(cccc1CC)C
• Canonical SMILES: CCc1cccc(c1N1CC(CC1=O)C(=O)Nc1cnc2n1CCCC2)C
• InChI: InChI=1S/C21H26N4O2/c1-3-15-8-6-7-14(2)20(15)25-13-16(11-19(25)26)21(27)23-18-12-22-17-9-4-5-10-24(17)18/h6-8,12,16H,3-5,9-11,13H2,1-2H3,(H,23,27)
• InChIKey: NKGABLPJSNURCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-6-methylphenyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-ethyl-6-methylphenyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(2-ethyl-6-methylphenyl)-5-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.693892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8962022
• LogD (pH = 7.4): 2.54514
• Log P: 2.5755239
• 摩尔折射率: 105.0206 cm^3
• 极化性: 39.46638 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 2.74
• LOG S: -4.21
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4