N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 657981
• 分子式: C21H20N4O2S
• 平均质量: 392.4741
• 单一同位素质量: 392.1306969
• SMILES: n12c(nc(c2)c2c(C)cccc2)scc1C(=O)NCc1c(c(c(cn1)C)O)C
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1C)NCc1ncc(c(c1C)O)C
• InChI: InChI=1S/C21H20N4O2S/c1-12-6-4-5-7-15(12)17-10-25-18(11-28-21(25)24-17)20(27)23-9-16-14(3)19(26)13(2)8-22-16/h4-8,10-11H,9H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: ZOJRUTWQPSRADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.792516
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6409466
• LogD (pH = 7.4): 3.6453826
• Log P: 3.6456153
• 摩尔折射率: 121.1672 cm^3
• 极化性: 42.194424 Å^3
• 极化表面积: 79.52 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: 2
• Log P: 2.69
• LOG S: -4.36
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 4