6-(4-ethylphenyl)-N-[2-(6-hydroxypyrimidin-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 624368
• 分子式: C20H19N5O2S
• 平均质量: 393.46216
• 单一同位素质量: 393.12594587
• SMILES: n12c(nc(c2)c2ccc(cc2)CC)scc1C(=O)NCCc1cc(ncn1)O
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)NCCc1ncnc(c1)O
• InChI: InChI=1S/C20H19N5O2S/c1-2-13-3-5-14(6-4-13)16-10-25-17(11-28-20(25)24-16)19(27)21-8-7-15-9-18(26)23-12-22-15/h3-6,9-12H,2,7-8H2,1H3,(H,21,27)(H,22,23,26)
• InChIKey: PNQOKMHFYSHOGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.732908
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1873257
• LogD (pH = 7.4): 3.188933
• Log P: 3.1889737
• 摩尔折射率: 119.5199 cm^3
• 极化性: 41.46551 Å^3
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.12
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 6