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

• ChemBase编号: 658878
• 分子式: C16H17ClN4OS2
• 平均质量: 380.91538
• 单一同位素质量: 380.05323086
• SMILES: c1(nc2n(c1CNCc1sc(cc1)Cl)ccs2)C(=O)N1CCCC1
• Canonical SMILES: Clc1ccc(s1)CNCc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C16H17ClN4OS2/c17-13-4-3-11(24-13)9-18-10-12-14(15(22)20-5-1-2-6-20)19-16-21(12)7-8-23-16/h3-4,7-8,18H,1-2,5-6,9-10H2
• InChIKey: SNYBSRLLYWAJAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chlorothiophen-2-yl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC传统名: [(5-chlorothiophen-2-yl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• 别名: 1-(5-chloro-2-thienyl)-N-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0180026
• LogD (pH = 7.4): 2.5333893
• Log P: 2.768636
• 摩尔折射率: 108.1459 cm^3
• 极化性: 36.920265 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.66
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5