8-bromo-1,3-dimethyl-7-(2-phenoxyethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 80190
• 分子式: C15H15BrN4O3
• 平均质量: 379.2086
• 单一同位素质量: 378.03275236
• SMILES: n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CCOc1ccccc1
• Canonical SMILES: Cn1c(=O)n(C)c2c(c1=O)n(CCOc1ccccc1)c(n2)Br
• InChI: InChI=1S/C15H15BrN4O3/c1-18-12-11(13(21)19(2)15(18)22)20(14(16)17-12)8-9-23-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
• InChIKey: RTVKMTICNVFLNG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00829257
• PubChem SID: 162067310
• PubChem CID: 2775898

理论计算性质

• LogD (pH = 5.5): 2.162471
• LogD (pH = 7.4): 2.162471
• Log P: 2.162471
• 摩尔折射率: 88.0082 cm^3
• 极化性: 32.91936 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0