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

• ChemBase编号: 574227
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c12nc(nc(c1cnn2C)NCC(c1cnccc1)O)C(C)(C)C
• Canonical SMILES: OC(c1cccnc1)CNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C17H22N6O/c1-17(2,3)16-21-14(12-9-20-23(4)15(12)22-16)19-10-13(24)11-6-5-7-18-8-11/h5-9,13,24H,10H2,1-4H3,(H,19,21,22)
• InChIKey: FLZPKHDDDOGCFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.85259
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1090724
• LogD (pH = 7.4): 2.1652431
• Log P: 2.1660202
• 摩尔折射率: 105.1583 cm^3
• 极化性: 35.371025 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -1.14
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 5