{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(thiophen-3-ylmethyl)amine

• ChemBase编号: 453263
• 分子式: C21H25ClN4OS
• 平均质量: 416.9674
• 单一同位素质量: 416.14376012
• SMILES: c1(nc2n(c1CNCc1cscc1)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(CNCc1cscc1)c(n2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C21H25ClN4OS/c22-17-6-7-19-24-20(21(27)25-9-4-2-1-3-5-10-25)18(26(19)14-17)13-23-12-16-8-11-28-15-16/h6-8,11,14-15,23H,1-5,9-10,12-13H2
• InChIKey: VDCGDBURIDKYNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(thiophen-3-ylmethyl)amine
• 别名: 1-[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5276924
• LogD (pH = 7.4): 3.2357333
• Log P: 3.7702053
• 摩尔折射率: 115.4289 cm^3
• 极化性: 43.626625 Å^3
• 极化表面积: 49.64 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: 1
• Log P: 3.21
• LOG S: -5.01
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5