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

• ChemBase编号: 358062
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c12nc(nc(c1cnn2C)NC(c1nnc(o1)C)C)C(C)(C)C
• Canonical SMILES: Cc1nnc(o1)C(Nc1nc(nc2c1cnn2C)C(C)(C)C)C
• InChI: InChI=1S/C15H21N7O/c1-8(13-21-20-9(2)23-13)17-11-10-7-16-22(6)12(10)19-14(18-11)15(3,4)5/h7-8H,1-6H3,(H,17,18,19)
• InChIKey: PYUKWKSNYHZTTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.93315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.848284
• LogD (pH = 7.4): 1.8483663
• Log P: 1.8483672
• 摩尔折射率: 100.5399 cm^3
• 极化性: 32.556656 Å^3
• 极化表面积: 94.55 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: 1
• Log P: 1.14
• LOG S: -2.47
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 4