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

• ChemBase编号: 818423
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: c12c(n(nc1C)C)ncnc2N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C13H19N5O2/c1-9-10-11(17(2)16-9)14-8-15-12(10)18-5-3-13(20,7-19)4-6-18/h8,19-20H,3-7H2,1-2H3
• InChIKey: TWBLTTIHVKHINN-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-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(hydroxymethyl)piperidin-4-ol
• 别名: 1-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Log P: -0.7504667
• 摩尔折射率: 87.1458 cm^3
• 极化性: 28.448593 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.8065605
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.525206
• LogD (pH = 7.4): -0.778114

Provided by Chembridge

• Log P: -0.87
• LOG S: -1.8
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2