1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 822214
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12c(n(nc1C)C)ncnc2N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: Cc1nn(c2c1c(ncn2)N1CCC(CC1)(O)c1cccnc1)C
• InChI: InChI=1S/C17H20N6O/c1-12-14-15(22(2)21-12)19-11-20-16(14)23-8-5-17(24,6-9-23)13-4-3-7-18-10-13/h3-4,7,10-11,24H,5-6,8-9H2,1-2H3
• InChIKey: LDYNOGNHNPKLSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.785688
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3826777
• LogD (pH = 7.4): 0.41805556
• Log P: 0.44643602
• 摩尔折射率: 103.3092 cm^3
• 极化性: 34.644875 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.94
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2