5-{2-[1-tert-butyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-4,6-dimethylpyrimidin-2-ol

• ChemBase编号: 559836
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c1(nn(c(n1)CCc1c(nc(nc1C)O)C)C(C)(C)C)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1nc(n(n1)C(C)(C)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H24N6OS/c1-10-13(11(2)20-17(25)19-10)7-8-15-22-16(14-9-26-12(3)21-14)23-24(15)18(4,5)6/h9H,7-8H2,1-6H3,(H,19,20,25)
• InChIKey: PJECCHYJHSBHJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[1-tert-butyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-4,6-dimethylpyrimidin-2-ol
• IUPAC传统名: 5-{2-[2-tert-butyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]ethyl}-4,6-dimethylpyrimidin-2-ol
• 别名: 5-{2-[1-tert-butyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-4,6-dimethylpyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 14.241323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3327348
• LogD (pH = 7.4): 3.332802
• Log P: 3.332803
• 摩尔折射率: 124.1671 cm^3
• 极化性: 38.867435 Å^3
• 极化表面积: 89.61 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: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.84
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5