N-[2-(3-phenylpyrrolidin-1-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 630934
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C18H20N4OS/c23-17(16-13-22-10-11-24-18(22)20-16)19-7-9-21-8-6-15(12-21)14-4-2-1-3-5-14/h1-5,10-11,13,15H,6-9,12H2,(H,19,23)
• InChIKey: UTUDASGCFYKFHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.242995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49680728
• LogD (pH = 7.4): 1.2768824
• Log P: 2.1766362
• 摩尔折射率: 107.2422 cm^3
• 极化性: 36.180645 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.24
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5