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

• ChemBase编号: 614235
• 分子式: C21H27ClN6O
• 平均质量: 414.93168
• 单一同位素质量: 414.19348719
• SMILES: c1(nc2n(c1CNCCn1cncc1)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(CNCCn1cncc1)c(n2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C21H27ClN6O/c22-17-6-7-19-25-20(21(29)27-10-4-2-1-3-5-11-27)18(28(19)15-17)14-23-8-12-26-13-9-24-16-26/h6-7,9,13,15-16,23H,1-5,8,10-12,14H2
• InChIKey: BKCKUQNTMCRCKM-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}[2-(1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[2-(imidazol-1-yl)ethyl]amine
• 别名: N-{[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-2-(1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6856442
• LogD (pH = 7.4): 1.3333542
• Log P: 2.1722171
• 摩尔折射率: 115.651 cm^3
• 极化性: 43.557762 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.17
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 6