6-(1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-2-methylpyrimidin-4-ol

• ChemBase编号: 634093
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12c(nc(nc1N1CCC(c3nc(nc(c3)O)C)CC1)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N2CCC(CC2)c2cc(O)nc(n2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H23N7O/c1-4-15-22-17-13(10-19-24(17)3)18(23-15)25-7-5-12(6-8-25)14-9-16(26)21-11(2)20-14/h9-10,12H,4-8H2,1-3H3,(H,20,21,26)
• InChIKey: XYULIJVPWXSNMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(1-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-2-methylpyrimidin-4-ol
• 别名: 6-[1-(6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.693321
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0674498
• LogD (pH = 7.4): 3.175001
• Log P: 3.176564
• 摩尔折射率: 111.8702 cm^3
• 极化性: 37.28649 Å^3
• 极化表面积: 92.85 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: 6
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.61
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 3