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

• ChemBase编号: 787815
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c12c(nc(nc1N1CCN(CC1)CCO)C1CCCC1)n(nc2)C
• Canonical SMILES: OCCN1CCN(CC1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C17H26N6O/c1-21-16-14(12-18-21)17(20-15(19-16)13-4-2-3-5-13)23-8-6-22(7-9-23)10-11-24/h12-13,24H,2-11H2,1H3
• InChIKey: VWJZUYZPHIOWDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)ethanol
• 别名: 2-[4-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 6.173056E-4
• LogD (pH = 7.4): 1.5838675
• Log P: 1.866499
• 摩尔折射率: 106.2161 cm^3
• 极化性: 35.960545 Å^3
• 极化表面积: 70.31 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.06
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4