[1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 485929
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c1(c(n2c(n1)cccc2)CNC(c1nc(sc1C)C)C)C(=O)N1CCCC1
• Canonical SMILES: Cc1sc(c(n1)C(NCc1c(nc2n1cccc2)C(=O)N1CCCC1)C)C
• InChI: InChI=1S/C20H25N5OS/c1-13(18-14(2)27-15(3)22-18)21-12-16-19(20(26)24-9-6-7-10-24)23-17-8-4-5-11-25(16)17/h4-5,8,11,13,21H,6-7,9-10,12H2,1-3H3
• InChIKey: OIOUHUYEIAKWFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7479254
• LogD (pH = 7.4): 2.0179093
• Log P: 2.1299672
• 摩尔折射率: 108.3924 cm^3
• 极化性: 40.709972 Å^3
• 极化表面积: 62.53 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: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -4.71
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5