N-cyclopropyl-6-(4-methylphenyl)-N-(pyridin-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 781352
• 分子式: C22H20N4OS
• 平均质量: 388.4854
• 单一同位素质量: 388.13578228
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)C)sc1)C(=O)N(C1CC1)Cc1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(C1CC1)Cc1ccccn1
• InChI: InChI=1S/C22H20N4OS/c1-15-5-7-16(8-6-15)19-13-26-20(14-28-22(26)24-19)21(27)25(18-9-10-18)12-17-4-2-3-11-23-17/h2-8,11,13-14,18H,9-10,12H2,1H3
• InChIKey: YODNHIKTPISBGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-(4-methylphenyl)-N-(pyridin-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-6-(4-methylphenyl)-N-(pyridin-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-cyclopropyl-6-(4-methylphenyl)-N-(pyridin-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5923228
• LogD (pH = 7.4): 3.6113312
• Log P: 3.6115785
• 摩尔折射率: 121.2118 cm^3
• 极化性: 42.85765 Å^3
• 极化表面积: 50.5 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: 0
• Log P: 3.42
• LOG S: -3.65
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5