2-({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol

• ChemBase编号: 347664
• 分子式: C18H22N4O2S2
• 平均质量: 390.52288
• 单一同位素质量: 390.11841796
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1sccc1)CCO)C(=O)N1CCCC1
• Canonical SMILES: OCCN(Cc1c(nc2n1ccs2)C(=O)N1CCCC1)Cc1cccs1
• InChI: InChI=1S/C18H22N4O2S2/c23-9-7-20(12-14-4-3-10-25-14)13-15-16(17(24)21-5-1-2-6-21)19-18-22(15)8-11-26-18/h3-4,8,10-11,23H,1-2,5-7,9,12-13H2
• InChIKey: VOSNCQPPUJWDIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(thiophen-2-ylmethyl)amino)ethanol
• 别名: 2-[{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(2-thienylmethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.591832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11550065
• LogD (pH = 7.4): 1.5251032
• Log P: 1.6915413
• 摩尔折射率: 115.7682 cm^3
• 极化性: 39.26678 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.35
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7