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

• ChemBase编号: 432529
• 分子式: C21H20N4O2S
• 平均质量: 392.4741
• 单一同位素质量: 392.1306969
• SMILES: c1(n2c(nc(c2)c2c(OC)cccc2)sc1)C(=O)N(C(c1ncccc1)C)C
• Canonical SMILES: COc1ccccc1c1cn2c(n1)scc2C(=O)N(C(c1ccccn1)C)C
• InChI: InChI=1S/C21H20N4O2S/c1-14(16-9-6-7-11-22-16)24(2)20(26)18-13-28-21-23-17(12-25(18)21)15-8-4-5-10-19(15)27-3/h4-14H,1-3H3
• InChIKey: PLYKURGLQJWRLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxyphenyl)-N-methyl-N-[1-(pyridin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-methoxyphenyl)-N-methyl-N-[1-(pyridin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-methoxyphenyl)-N-methyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.027878
• LogD (pH = 7.4): 3.0434833
• Log P: 3.0436854
• 摩尔折射率: 119.9165 cm^3
• 极化性: 42.50032 Å^3
• 极化表面积: 59.73 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: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -5.22
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4