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

• ChemBase编号: 368665
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(nc2n(c1CNCCc1cnccc1)ccs2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCc1cccnc1)ccs2)N1CCCC1
• InChI: InChI=1S/C18H21N5OS/c24-17(22-8-1-2-9-22)16-15(23-10-11-25-18(23)21-16)13-20-7-5-14-4-3-6-19-12-14/h3-4,6,10-12,20H,1-2,5,7-9,13H2
• InChIKey: XCFGSACKUVUDJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(pyridin-3-yl)ethyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC传统名: [2-(pyridin-3-yl)ethyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• 别名: 2-(3-pyridinyl)-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): -1.650702
• LogD (pH = 7.4): 0.029023698
• Log P: 1.1567028
• 摩尔折射率: 109.8894 cm^3
• 极化性: 37.13355 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: 0.37
• LOG S: -3.72
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6