6-(2,5-dimethylphenyl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 403570
• 分子式: C21H21N5O2S
• 平均质量: 407.48874
• 单一同位素质量: 407.14159594
• SMILES: n12c(nc(c2)c2c(ccc(c2)C)C)scc1C(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: Cc1ccc(c(c1)c1nc2n(c1)c(cs2)C(=O)NCCc1cc(O)nc(n1)C)C
• InChI: InChI=1S/C21H21N5O2S/c1-12-4-5-13(2)16(8-12)17-10-26-18(11-29-21(26)25-17)20(28)22-7-6-15-9-19(27)24-14(3)23-15/h4-5,8-11H,6-7H2,1-3H3,(H,22,28)(H,23,24,27)
• InChIKey: UAMNXIVJNGYIIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.008321
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.815628
• LogD (pH = 7.4): 3.8172076
• Log P: 3.8172383
• 摩尔折射率: 124.5845 cm^3
• 极化性: 43.15375 Å^3
• 极化表面积: 92.41 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: 2
• Log P: 2.61
• LOG S: -4.4
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 5