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

• ChemBase编号: 560352
• 分子式: C22H27ClN6O
• 平均质量: 426.94238
• 单一同位素质量: 426.19348719
• SMILES: c1(nc2n(c1CNCCc1nccnc1)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCc1nccnc1)cc(cc2)Cl)N1CCCCCCC1
• InChI: InChI=1S/C22H27ClN6O/c23-17-6-7-20-27-21(22(30)28-12-4-2-1-3-5-13-28)19(29(20)16-17)15-24-9-8-18-14-25-10-11-26-18/h6-7,10-11,14,16,24H,1-5,8-9,12-13,15H2
• InChIKey: PSLLTLCEVVRUQF-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-(pyrazin-2-yl)ethyl]amine
• IUPAC传统名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[2-(pyrazin-2-yl)ethyl]amine
• 别名: N-{[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-2-(2-pyrazinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84661293
• LogD (pH = 7.4): 0.8582486
• Log P: 1.8729031
• 摩尔折射率: 118.1865 cm^3
• 极化性: 44.95057 Å^3
• 极化表面积: 75.42 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: 2.05
• LOG S: -4.26
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6