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

• ChemBase编号: 476777
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c12c(nc(nc1N(Cc1nnc(o1)CC)C)C(C)C)n(nc2)C
• Canonical SMILES: CCc1nnc(o1)CN(c1nc(nc2c1cnn2C)C(C)C)C
• InChI: InChI=1S/C15H21N7O/c1-6-11-19-20-12(23-11)8-21(4)14-10-7-16-22(5)15(10)18-13(17-14)9(2)3/h7,9H,6,8H2,1-5H3
• InChIKey: XTFXNKICOWHPRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.960163
• LogD (pH = 7.4): 2.0277843
• Log P: 2.0287187
• 摩尔折射率: 100.4067 cm^3
• 极化性: 32.556564 Å^3
• 极化表面积: 85.76 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: 6
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.93
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5