8-bromo-7-ethyl-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 119347
• 分子式: C8H9BrN4O2
• 平均质量: 273.08666
• 单一同位素质量: 271.99088755
• SMILES: c12nc(n(c1c(=O)[nH]c(=O)n2C)CC)Br
• Canonical SMILES: CCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C8H9BrN4O2/c1-3-13-4-5(10-7(13)9)12(2)8(15)11-6(4)14/h3H2,1-2H3,(H,11,14,15)
• InChIKey: QJCQOQUKCFKWMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-bromo-7-ethyl-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-bromo-7-ethyl-3-methyl-1H-purine-2,6-dione
• 别名: 8-bromo-7-ethyl-3-methyl-1H-purine-2,6(3H,7H)-dione

登记号

• PubChem SID: 162107534
• PubChem CID: 840378

理论计算性质

• Acid pKa: 9.222993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.65147215
• LogD (pH = 7.4): 0.6451483
• Log P: 0.6515534
• 摩尔折射率: 57.3079 cm^3
• 极化性: 21.00588 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true