1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-ol

• ChemBase编号: 544680
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C16H23N5O/c1-20-15-13(9-17-20)16(21-8-4-7-12(22)10-21)19-14(18-15)11-5-2-3-6-11/h9,11-12,22H,2-8,10H2,1H3
• InChIKey: WCYMJROCSJLFRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.869796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.474864
• LogD (pH = 7.4): 2.47494
• Log P: 2.474941
• 摩尔折射率: 97.3772 cm^3
• 极化性: 32.59304 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -4.01
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2