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

• ChemBase编号: 234009
• 分子式: C15H13ClN4O3
• 平均质量: 332.74172
• 单一同位素质量: 332.06761798
• SMILES: c12c(n(c(n1)Cl)CC(=O)c1ccccc1)c(=O)n(c(=O)n2C)C
• Canonical SMILES: O=C(c1ccccc1)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C15H13ClN4O3/c1-18-12-11(13(22)19(2)15(18)23)20(14(16)17-12)8-10(21)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
• InChIKey: BEJOWNALIUYQPQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01419646
• PubChem SID: 164289919
• PubChem CID: 774551

理论计算性质

• Acid pKa: 14.96964
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6005911
• LogD (pH = 7.4): 1.6005911
• Log P: 1.6005911
• 摩尔折射率: 84.7588 cm^3
• 极化性: 31.391739 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -°C
• 疏水性(logP): 1.763

产品相关信息

• 纯度: 95%