6-(aminomethyl)-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 122036
• 分子式: C12H11N5O
• 平均质量: 241.24864
• 单一同位素质量: 241.09636
• SMILES: c12c(c(=O)[nH]c(n2)CN)cnn1c1ccccc1
• Canonical SMILES: NCc1[nH]c(=O)c2c(n1)n(nc2)c1ccccc1
• InChI: InChI=1S/C12H11N5O/c13-6-10-15-11-9(12(18)16-10)7-14-17(11)8-4-2-1-3-5-8/h1-5,7H,6,13H2,(H,15,16,18)
• InChIKey: ZDDAXFBAQWOPCZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216389
• PubChem CID: 16394760

理论计算性质

• Acid pKa: 9.1154375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1914756
• LogD (pH = 7.4): -0.55275947
• Log P: -0.28433996
• 摩尔折射率: 68.3646 cm^3
• 极化性: 25.435942 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true