N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide

• ChemBase编号: 316182
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)CCC1(NC(=O)CC1)Cc1ccc(SC)cc1)C
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)N(Cc2c(C)nc3n2cccc3)C)CCC(=O)N1
• InChI: InChI=1S/C25H30N4O2S/c1-18-21(29-15-5-4-6-22(29)26-18)17-28(2)24(31)12-14-25(13-11-23(30)27-25)16-19-7-9-20(32-3)10-8-19/h4-10,15H,11-14,16-17H2,1-3H3,(H,27,30)
• InChIKey: AAZPZCMPGPYJCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• IUPAC传统名: N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• 别名: N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.191675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5812922
• LogD (pH = 7.4): 2.2295082
• Log P: 2.2514927
• 摩尔折射率: 130.0588 cm^3
• 极化性: 49.62856 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.14
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 7