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

• ChemBase编号: 241297
• 分子式: C12H9BrN4O
• 平均质量: 305.13006
• 单一同位素质量: 303.99597293
• SMILES: c12c(c(=O)[nH]c(n2)C)cnn1c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)n1ncc2c1nc(C)[nH]c2=O
• InChI: InChI=1S/C12H9BrN4O/c1-7-15-11-10(12(18)16-7)6-14-17(11)9-4-2-3-8(13)5-9/h2-6H,1H3,(H,15,16,18)
• InChIKey: OQCYRTXMSZFCPA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12076287
• PubChem SID: 164297207
• PubChem CID: 43542729

理论计算性质

• Acid pKa: 9.272237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7172376
• LogD (pH = 7.4): 1.7121773
• Log P: 1.7173027
• 摩尔折射率: 72.6277 cm^3
• 极化性: 26.73993 Å^3
• 极化表面积: 59.28 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): 2.099

产品相关信息

• 纯度: 95%