3,4-dimethoxy-N'-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}benzohydrazide

• ChemBase编号: 190601
• 分子式: C15H16N6O3
• 平均质量: 328.32594
• 单一同位素质量: 328.1283884
• SMILES: c12c(n(nc1)C)ncnc2NNC(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NNc1ncnc2c1cnn2C
• InChI: InChI=1S/C15H16N6O3/c1-21-14-10(7-18-21)13(16-8-17-14)19-20-15(22)9-4-5-11(23-2)12(6-9)24-3/h4-8H,1-3H3,(H,20,22)(H,16,17,19)
• InChIKey: NBQGUTOUPWCGDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethoxy-N'-{1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}benzohydrazide
• IUPAC传统名: 3,4-dimethoxy-N'-{1-methylpyrazolo[3,4-d]pyrimidin-4-yl}benzohydrazide

登记号

• PubChem SID: 164246511
• PubChem CID: 905132

理论计算性质

• Acid pKa: 13.489077
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8915122
• LogD (pH = 7.4): 1.0925996
• Log P: 1.0958939
• 摩尔折射率: 99.9049 cm^3
• 极化性: 32.612633 Å^3
• 极化表面积: 103.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds