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

• ChemBase编号: 573184
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c12c(N3CC(c4nc(nc(c4)O)C)CCC3)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCCC(C2)c2cc(O)nc(n2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H25N7O/c1-4-6-16-23-18-14(10-20-25(18)3)19(24-16)26-8-5-7-13(11-26)15-9-17(27)22-12(2)21-15/h9-10,13H,4-8,11H2,1-3H3,(H,21,22,27)
• InChIKey: ZVXILHZZXFYYDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.671284
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.642628
• LogD (pH = 7.4): 3.7413237
• Log P: 3.7427428
• 摩尔折射率: 116.3172 cm^3
• 极化性: 39.123615 Å^3
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.02
• LOG S: -5.47
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 4