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

• ChemBase编号: 272328
• 分子式: C5H6N6O
• 平均质量: 166.14074
• 单一同位素质量: 166.06030884
• SMILES: n1c2c(c(=O)[nH]c1NN)cn[nH]2
• Canonical SMILES: NNc1[nH]c(=O)c2c(n1)[nH]nc2
• InChI: InChI=1S/C5H6N6O/c6-10-5-8-3-2(1-7-11-3)4(12)9-5/h1H,6H2,(H3,7,8,9,10,11,12)
• InChIKey: LEFRWEFKNQEIDR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12966569
• PubChem SID: 164328238
• PubChem CID: 43842662

理论计算性质

• Acid pKa: 8.762953
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.4338287
• LogD (pH = 7.4): -1.3642642
• Log P: -1.3411057
• 摩尔折射率: 54.1063 cm^3
• 极化性: 14.523816 Å^3
• 极化表面积: 108.19 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

• 疏水性(logP): -0.582

产品相关信息

• 纯度: 95%