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

• ChemBase编号: 549357
• 分子式: C21H20N4OS
• 平均质量: 376.4747
• 单一同位素质量: 376.13578228
• SMILES: n12c(C(=O)N(Cc3cnccc3)C)csc1nc(c2)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C21H20N4OS/c1-3-15-6-8-17(9-7-15)18-13-25-19(14-27-21(25)23-18)20(26)24(2)12-16-5-4-10-22-11-16/h4-11,13-14H,3,12H2,1-2H3
• InChIKey: OXMWLBZNOLPYCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4352283
• LogD (pH = 7.4): 3.5080807
• Log P: 3.5091107
• 摩尔折射率: 119.1238 cm^3
• 极化性: 41.744305 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -5.37
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4