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

• ChemBase编号: 726396
• 分子式: C12H15N7O
• 平均质量: 273.2938
• 单一同位素质量: 273.13380814
• SMILES: c12c(c(nc(n1)C)NCc1nnc(o1)CC)cnn2C
• Canonical SMILES: CCc1nnc(o1)CNc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C12H15N7O/c1-4-9-17-18-10(20-9)6-13-11-8-5-14-19(3)12(8)16-7(2)15-11/h5H,4,6H2,1-3H3,(H,13,15,16)
• InChIKey: YADDQVIMSHAAQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.436807
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.008998268
• LogD (pH = 7.4): 0.19433361
• Log P: 0.19729576
• 摩尔折射率: 86.9705 cm^3
• 极化性: 27.061586 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: 0.09
• LOG S: -2.58
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 4