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

• ChemBase编号: 421783
• 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)NC(CN1CCCC1)c1ccccc1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NC(c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C18H20N4OS/c23-17(16-13-22-10-11-24-18(22)20-16)19-15(12-21-8-4-5-9-21)14-6-2-1-3-7-14/h1-3,6-7,10-11,13,15H,4-5,8-9,12H2,(H,19,23)
• InChIKey: NKNADUYODXOWOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.313827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17094319
• LogD (pH = 7.4): 1.6032023
• Log P: 2.4620996
• 摩尔折射率: 106.9584 cm^3
• 极化性: 36.254368 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: 3.57
• LOG S: -4.73
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5