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

• ChemBase编号: 855658
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c12c(nc(nc1N1CCC(c3nc(nc(c3)O)C)CC1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCC(CC2)c2cc(O)nc(n2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H25N7O/c1-4-5-16-23-18-14(11-20-25(18)3)19(24-16)26-8-6-13(7-9-26)15-10-17(27)22-12(2)21-15/h10-11,13H,4-9H2,1-3H3,(H,21,22,27)
• InChIKey: GAKWTSJFLKVVCY-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-4-yl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]pyrimidin-4-ol

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): 3.4954321
• LogD (pH = 7.4): 3.5953643
• Log P: 3.5968032
• 摩尔折射率: 116.4712 cm^3
• 极化性: 39.12401 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: -0.03
• LOG S: -5.47
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 4