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

• ChemBase编号: 616410
• 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(cc1N1CCC(c2nc(nc(c2)O)C)CC1)CC
• Canonical SMILES: CCc1cc(N2CCC(CC2)c2cc(O)nc(n2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H26N6O/c1-5-16-10-19(26-20(23-16)12(2)13(3)24-26)25-8-6-15(7-9-25)17-11-18(27)22-14(4)21-17/h10-11,15H,5-9H2,1-4H3,(H,21,22,27)
• InChIKey: YOXZQPQOWOZDMS-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-4-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)-2-methylpyrimidin-4-ol
• 别名: 6-[1-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.693321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8192132
• LogD (pH = 7.4): 3.8195636
• Log P: 3.8195703
• 摩尔折射率: 116.2774 cm^3
• 极化性: 39.234055 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: 1.9
• LOG S: -3.49
• 极化表面积: 79.44 Å^2
• 可自由旋转的化学键: 3