6-tert-butyl-1-methyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 397399
• 分子式: C13H19N9
• 平均质量: 301.35026
• 单一同位素质量: 301.17634165
• SMILES: c12nc(nc(c1cnn2C)NC(c1nnn[nH]1)C)C(C)(C)C
• Canonical SMILES: CC(c1nnn[nH]1)Nc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C13H19N9/c1-7(9-18-20-21-19-9)15-10-8-6-14-22(5)11(8)17-12(16-10)13(2,3)4/h6-7H,1-5H3,(H,15,16,17)(H,18,19,20,21)
• InChIKey: KEJQHZXVXRGSAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-1-methyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-1-methyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-1-methyl-N-[1-(1H-tetrazol-5-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 4.0494165
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8167027
• LogD (pH = 7.4): 0.4854943
• Log P: 2.029871
• 摩尔折射率: 97.4342 cm^3
• 极化性: 30.757616 Å^3
• 极化表面积: 110.09 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: 6
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.79
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 4