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

• ChemBase编号: 586031
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c12c(nc(nc1N1CCC(CC1)CCO)C(C)(C)C)n(nc2)C
• Canonical SMILES: OCCC1CCN(CC1)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C17H27N5O/c1-17(2,3)16-19-14-13(11-18-21(14)4)15(20-16)22-8-5-12(6-9-22)7-10-23/h11-12,23H,5-10H2,1-4H3
• InChIKey: RNEUNMSNDZLXPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0152094
• LogD (pH = 7.4): 3.067172
• Log P: 3.0678768
• 摩尔折射率: 104.1952 cm^3
• 极化性: 35.15832 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.15
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4