(1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(hydroxymethyl)piperidin-3-yl)methanol

• ChemBase编号: 433669
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c12c(N3CC(CO)(CO)CCC3)nc(nc1n(nc2)C)C
• Canonical SMILES: OCC1(CO)CCCN(C1)c1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C14H21N5O2/c1-10-16-12-11(6-15-18(12)2)13(17-10)19-5-3-4-14(7-19,8-20)9-21/h6,20-21H,3-5,7-9H2,1-2H3
• InChIKey: ZKSUHJOBKAMZEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(hydroxymethyl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3-(hydroxymethyl)piperidin-3-yl)methanol
• 别名: [1-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3,3-piperidinediyl]dimethanol

理论计算性质

JChem

• Acid pKa: 14.699421
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.112063445
• LogD (pH = 7.4): 0.26222014
• Log P: 0.2645162
• 摩尔折射率: 91.8336 cm^3
• 极化性: 30.283316 Å^3
• 极化表面积: 87.3 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: 5
• 质子供体: 2
• Log P: -1.81
• LOG S: -1.09
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 3