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

• ChemBase编号: 352467
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c12c(nc(nc1N1CCN(CC1)CCCCO)C1CCCC1)n(nc2)C
• Canonical SMILES: OCCCCN1CCN(CC1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H30N6O/c1-23-18-16(14-20-23)19(22-17(21-18)15-6-2-3-7-15)25-11-9-24(10-12-25)8-4-5-13-26/h14-15,26H,2-13H2,1H3
• InChIKey: GKFUNPZPKHUJEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972566
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08766929
• LogD (pH = 7.4): 1.8394531
• Log P: 2.4150982
• 摩尔折射率: 115.7261 cm^3
• 极化性: 39.640495 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.4
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6