[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine

• ChemBase编号: 565557
• 分子式: C21H24N6OS
• 平均质量: 408.51986
• 单一同位素质量: 408.17323042
• SMILES: c1(nc2n(c1CNCCc1nc3c(n1C)cccc3)ccs2)C(=O)N1CCCC1
• Canonical SMILES: Cn1c(CCNCc2c(nc3n2ccs3)C(=O)N2CCCC2)nc2c1cccc2
• InChI: InChI=1S/C21H24N6OS/c1-25-16-7-3-2-6-15(16)23-18(25)8-9-22-14-17-19(20(28)26-10-4-5-11-26)24-21-27(17)12-13-29-21/h2-3,6-7,12-13,22H,4-5,8-11,14H2,1H3
• InChIKey: KMNITUVTYQDBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC传统名: [2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• 别名: 2-(1-methyl-1H-benzimidazol-2-yl)-N-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0375919
• LogD (pH = 7.4): 0.94707406
• Log P: 1.9058275
• 摩尔折射率: 125.1249 cm^3
• 极化性: 44.088 Å^3
• 极化表面积: 67.46 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: 1.31
• LOG S: -5.05
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 6