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

• ChemBase编号: 823639
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c12c(nc(nc1N1CCC(N3CCC(CC3)O)CC1)C1CCCC1)n(nc2)C
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C21H32N6O/c1-25-20-18(14-22-25)21(24-19(23-20)15-4-2-3-5-15)27-10-6-16(7-11-27)26-12-8-17(28)9-13-26/h14-17,28H,2-13H2,1H3
• InChIKey: ATWSJYVVUCITBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3108195
• LogD (pH = 7.4): 0.29188454
• Log P: 2.106616
• 摩尔折射率: 123.0491 cm^3
• 极化性: 42.59485 Å^3
• 极化表面积: 70.31 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: 1
• Log P: 0.52
• LOG S: -1.44
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3