{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[2-(1H-imidazol-4-yl)ethyl]amine

• ChemBase编号: 832001
• 分子式: C21H27ClN6O
• 平均质量: 414.93168
• 单一同位素质量: 414.19348719
• SMILES: c1(nc2n(c1CNCCc1nc[nH]c1)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCc1nc[nH]c1)cc(cc2)Cl)N1CCCCCCC1
• InChI: InChI=1S/C21H27ClN6O/c22-16-6-7-19-26-20(21(29)27-10-4-2-1-3-5-11-27)18(28(19)14-16)13-23-9-8-17-12-24-15-25-17/h6-7,12,14-15,23H,1-5,8-11,13H2,(H,24,25)
• InChIKey: GOMWMXOZKJSWCK-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-4-yl)ethyl]amine
• IUPAC传统名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[2-(1H-imidazol-4-yl)ethyl]amine
• 别名: N-{[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-2-(1H-imidazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.453782
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.156381
• LogD (pH = 7.4): 0.9764679
• Log P: 2.189778
• 摩尔折射率: 115.4551 cm^3
• 极化性: 43.561607 Å^3
• 极化表面积: 78.32 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: 2
• Log P: 2.11
• LOG S: -4.22
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 6