8-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-7-phenyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase编号: 192030
• 分子式: C23H21N5O3
• 平均质量: 415.44454
• 单一同位素质量: 415.16443956
• SMILES: c12n(c3c(n1)n(c(=O)n(c3=O)C)C)cc(n2CC(c1ccccc1)O)c1ccccc1
• Canonical SMILES: OC(c1ccccc1)Cn1c(cn2c1nc1c2c(=O)n(c(=O)n1C)C)c1ccccc1
• InChI: InChI=1S/C23H21N5O3/c1-25-20-19(21(30)26(2)23(25)31)28-13-17(15-9-5-3-6-10-15)27(22(28)24-20)14-18(29)16-11-7-4-8-12-16/h3-13,18,29H,14H2,1-2H3
• InChIKey: DGMQFEMNGZOTQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-7-phenyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC传统名: 8-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-7-phenylimidazo[1,2-g]purine-2,4-dione

登记号

• PubChem SID: 164247940
• PubChem CID: 3738407

理论计算性质

• Acid pKa: 14.007132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2142987
• LogD (pH = 7.4): 2.2143
• Log P: 2.2143
• 摩尔折射率: 127.666 cm^3
• 极化性: 44.578312 Å^3
• 极化表面积: 83.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds