6-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)-2-methylpyrimidin-4-ol

• ChemBase编号: 834278
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(c2nc(nc(c2)O)C)CCC1)CC
• Canonical SMILES: CCc1cc(N2CCCC(C2)c2cc(O)nc(n2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H26N6O/c1-5-16-9-19(26-20(23-16)12(2)13(3)24-26)25-8-6-7-15(11-25)17-10-18(27)22-14(4)21-17/h9-10,15H,5-8,11H2,1-4H3,(H,21,22,27)
• InChIKey: WSRDFWJHIDTHCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• 别名: 6-[1-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.671297
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9651625
• LogD (pH = 7.4): 3.9655032
• Log P: 3.96551
• 摩尔折射率: 116.1234 cm^3
• 极化性: 39.23365 Å^3
• 极化表面积: 79.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.5
• 极化表面积: 79.44 Å^2
• 可自由旋转的化学键: 3