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

• ChemBase编号: 576233
• 分子式: C23H28ClN5O
• 平均质量: 425.95432
• 单一同位素质量: 425.19823822
• SMILES: c1(nc2n(c1CNCCc1ncccc1)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(CNCCc1ccccn1)c(n2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C23H28ClN5O/c24-18-9-10-21-27-22(23(30)28-14-6-2-1-3-7-15-28)20(29(21)17-18)16-25-13-11-19-8-4-5-12-26-19/h4-5,8-10,12,17,25H,1-3,6-7,11,13-16H2
• InChIKey: OVLVPJUXWZMKST-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-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[2-(pyridin-2-yl)ethyl]amine
• 别名: N-{[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-2-(2-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2751581
• LogD (pH = 7.4): 1.9609035
• Log P: 3.0905757
• 摩尔折射率: 120.3434 cm^3
• 极化性: 45.8321 Å^3
• 极化表面积: 62.53 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.0
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6