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

• ChemBase编号: 544791
• 分子式: C21H20N4OS
• 平均质量: 376.4747
• 单一同位素质量: 376.13578228
• SMILES: c1(n2c(nc(c2)c2c(C)cccc2)sc1)C(=O)N(C(c1ncccc1)C)C
• Canonical SMILES: CC(N(C(=O)c1csc2n1cc(n2)c1ccccc1C)C)c1ccccn1
• InChI: InChI=1S/C21H20N4OS/c1-14-8-4-5-9-16(14)18-12-25-19(13-27-21(25)23-18)20(26)24(3)15(2)17-10-6-7-11-22-17/h4-13,15H,1-3H3
• InChIKey: YVXKZCGNEBZEGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(2-methylphenyl)-N-[1-(pyridin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-methyl-6-(2-methylphenyl)-N-[1-(pyridin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-methyl-6-(2-methylphenyl)-N-[1-(2-pyridinyl)ethyl]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): 3.6986885
• LogD (pH = 7.4): 3.7145724
• Log P: 3.7147782
• 摩尔折射率: 118.4945 cm^3
• 极化性: 41.74647 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -5.67
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4