8-(4-methoxyphenyl)-1-methyl-9-(2-phenylethyl)-2,3,6,9-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 194600
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c12c(n(c(n1)c1ccc(cc1)OC)CCc1ccccc1)[nH]c(=O)n(c2=O)C
• Canonical SMILES: COc1ccc(cc1)c1nc2c(n1CCc1ccccc1)[nH]c(=O)n(c2=O)C
• InChI: InChI=1S/C21H20N4O3/c1-24-20(26)17-19(23-21(24)27)25(13-12-14-6-4-3-5-7-14)18(22-17)15-8-10-16(28-2)11-9-15/h3-11H,12-13H2,1-2H3,(H,23,27)
• InChIKey: REWRHLBPIPJDIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methoxyphenyl)-1-methyl-9-(2-phenylethyl)-2,3,6,9-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-(4-methoxyphenyl)-1-methyl-9-(2-phenylethyl)-3H-purine-2,6-dione

登记号

• PubChem SID: 164250510
• PubChem CID: 654784

理论计算性质

• 摩尔折射率: 116.338 cm^3
• 极化性: 40.041306 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.941147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0811973
• LogD (pH = 7.4): 4.0811925
• Log P: 4.0812044

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds