6-tert-butyl-N-(2-hydroxy-3-methoxypropyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 672843
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c12c(nc(nc1N(CC(O)COC)C)C(C)(C)C)n(nc2)C
• Canonical SMILES: COCC(CN(c1nc(nc2c1cnn2C)C(C)(C)C)C)O
• InChI: InChI=1S/C15H25N5O2/c1-15(2,3)14-17-12(19(4)8-10(21)9-22-6)11-7-16-20(5)13(11)18-14/h7,10,21H,8-9H2,1-6H3
• InChIKey: ODLJTJOSMAVARP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N-(2-hydroxy-3-methoxypropyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-N-(2-hydroxy-3-methoxypropyl)-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-[(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)(methyl)amino]-3-methoxy-2-propanol

理论计算性质

JChem

• Acid pKa: 14.08283
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1471477
• LogD (pH = 7.4): 2.1999547
• Log P: 2.200672
• 摩尔折射率: 97.9809 cm^3
• 极化性: 32.909504 Å^3
• 极化表面积: 76.3 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: 0.39
• LOG S: -1.77
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6