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

• ChemBase编号: 731229
• 分子式: C22H26ClN5O
• 平均质量: 411.92774
• 单一同位素质量: 411.18258816
• SMILES: c1(nc2n(c1CNCc1cnccc1)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(CNCc1cccnc1)c(n2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C22H26ClN5O/c23-18-8-9-20-26-21(22(29)27-11-4-2-1-3-5-12-27)19(28(20)16-18)15-25-14-17-7-6-10-24-13-17/h6-10,13,16,25H,1-5,11-12,14-15H2
• InChIKey: IGYSNSKUZUITAN-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}(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(pyridin-3-ylmethyl)amine
• 别名: 1-[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65917414
• LogD (pH = 7.4): 2.334432
• Log P: 2.772091
• 摩尔折射率: 116.1662 cm^3
• 极化性: 44.065178 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: 2.07
• LOG S: -4.29
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5