6-hydrazinyl-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 274328
• 分子式: C6H8N6O
• 平均质量: 180.16732
• 单一同位素质量: 180.07595891
• SMILES: c12c(c(=O)[nH]c(n1)NN)cnn2C
• Canonical SMILES: NNc1[nH]c(=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C6H8N6O/c1-12-4-3(2-8-12)5(13)10-6(9-4)11-7/h2H,7H2,1H3,(H2,9,10,11,13)
• InChIKey: HAFKXNVWQWJQFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydrazinyl-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-hydrazinyl-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• 别名: 6-hydrazinyl-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

登记号

• MDL号: MFCD18838783
• PubChem SID: 164330238
• PubChem CID: 227471

理论计算性质

• Acid pKa: 10.172854
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3066494
• LogD (pH = 7.4): -1.2193253
• Log P: -1.2174296
• 摩尔折射率: 69.3223 cm^3
• 极化性: 16.261456 Å^3
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 285 - 287°C
• 疏水性(logP): -0.953

产品相关信息

• 纯度: 95%