8-bromo-3-methyl-7-(2-oxo-2-phenylethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 119063
• 分子式: C14H11BrN4O3
• 平均质量: 363.16614
• 单一同位素质量: 362.00145223
• SMILES: c12c(n(c(n1)Br)CC(=O)c1ccccc1)c(=O)[nH]c(=O)n2C
• Canonical SMILES: O=C(c1ccccc1)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C14H11BrN4O3/c1-18-11-10(12(21)17-14(18)22)19(13(15)16-11)7-9(20)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,17,21,22)
• InChIKey: MDRUDFVHNBRYOO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162107513
• PubChem CID: 986070

理论计算性质

• Acid pKa: 9.211803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5268844
• LogD (pH = 7.4): 1.5203968
• Log P: 1.5269678
• 摩尔折射率: 82.461 cm^3
• 极化性: 30.579569 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true