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

• ChemBase编号: 80193
• 分子式: C16H17BrN4O2
• 平均质量: 377.23578
• 单一同位素质量: 376.0534878
• SMILES: n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CCCc1ccccc1
• Canonical SMILES: Cn1c(=O)n(C)c2c(c1=O)n(CCCc1ccccc1)c(n2)Br
• InChI: InChI=1S/C16H17BrN4O2/c1-19-13-12(14(22)20(2)16(19)23)21(15(17)18-13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3
• InChIKey: SCQNNOQXJWPOTO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00829260
• PubChem SID: 162067313
• PubChem CID: 659421

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9761245
• LogD (pH = 7.4): 2.9761245
• Log P: 2.9761245
• 摩尔折射率: 91.4246 cm^3
• 极化性: 33.917946 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true