6-hydrazinyl-4-phenyl-1H-pyrazolo[3,4-d]pyrimidin-3-amine

• ChemBase编号: 79792
• 分子式: C11H11N7
• 平均质量: 241.25194
• 单一同位素质量: 241.10759339
• SMILES: n1c(nc(c2c1[nH]nc2N)c1ccccc1)NN
• Canonical SMILES: NNc1nc(c2ccccc2)c2c(n1)[nH]nc2N
• InChI: InChI=1S/C11H11N7/c12-9-7-8(6-4-2-1-3-5-6)14-11(16-13)15-10(7)18-17-9/h1-5H,13H2,(H4,12,14,15,16,17,18)
• InChIKey: QAOKINBTRVGREN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00205018
• PubChem SID: 162044555
• PubChem CID: 2775470

理论计算性质

• Acid pKa: 12.686349
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.24879067
• LogD (pH = 7.4): 1.4663264
• Log P: 1.6092952
• 摩尔折射率: 72.1208 cm^3
• 极化性: 26.840887 Å^3
• 极化表面积: 118.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true