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

• ChemBase编号: 471230
• 分子式: C21H26ClN5OS
• 平均质量: 431.98204
• 单一同位素质量: 431.15465916
• SMILES: c1(nc2n(c1CNCCc1ncsc1)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCc1ncsc1)cc(cc2)Cl)N1CCCCCCC1
• InChI: InChI=1S/C21H26ClN5OS/c22-16-6-7-19-25-20(21(28)26-10-4-2-1-3-5-11-26)18(27(19)13-16)12-23-9-8-17-14-29-15-24-17/h6-7,13-15,23H,1-5,8-12H2
• InChIKey: QVBRATBKHAFYJU-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-(1,3-thiazol-4-yl)ethyl]amine
• IUPAC传统名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[2-(1,3-thiazol-4-yl)ethyl]amine
• 别名: N-{[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-2-(1,3-thiazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25595862
• LogD (pH = 7.4): 1.9632508
• Log P: 2.9670408
• 摩尔折射率: 117.7087 cm^3
• 极化性: 44.529015 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: 2.85
• LOG S: -4.78
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6