8-bromo-7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 80189
• 分子式: C14H12Br2N4O2
• 平均质量: 428.07868
• 单一同位素质量: 425.93269964
• SMILES: n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)Cc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C14H12Br2N4O2/c1-18-11-10(12(21)19(2)14(18)22)20(13(16)17-11)7-8-3-5-9(15)6-4-8/h3-6H,7H2,1-2H3
• InChIKey: FTGYHYHFELGSEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-bromo-7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-bromo-7-[(4-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• 别名: 8-bromo-7-(4-bromobenzyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

登记号

• MDL号: MFCD00829256
• PubChem SID: 162067309
• PubChem CID: 2775897

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0116472
• LogD (pH = 7.4): 3.0116472
• Log P: 3.0116472
• 摩尔折射率: 89.6914 cm^3
• 极化性: 33.38527 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true