{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[2-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 840558
• 分子式: C21H27N5OS
• 平均质量: 397.53698
• 单一同位素质量: 397.19363151
• SMILES: c1(nc2n(c1CNCCc1ccncc1)ccs2)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCc1ccncc1)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C21H27N5OS/c27-20(25-12-4-2-1-3-5-13-25)19-18(26-14-15-28-21(26)24-19)16-23-11-8-17-6-9-22-10-7-17/h6-7,9-10,14-15,23H,1-5,8,11-13,16H2
• InChIKey: FJBFVBVIWNRUFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[2-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[2-(pyridin-4-yl)ethyl]amine
• 别名: N-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2-(4-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5490625
• LogD (pH = 7.4): 1.3279804
• Log P: 2.490409
• 摩尔折射率: 123.6924 cm^3
• 极化性: 42.645638 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: 2.05
• LOG S: -4.06
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6