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

• ChemBase编号: 194621
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c12c(n(c(n1)c1ccccc1)CCc1ccccc1)[nH]c(=O)n(c2=O)C
• Canonical SMILES: O=c1[nH]c2n(CCc3ccccc3)c(nc2c(=O)n1C)c1ccccc1
• InChI: InChI=1S/C20H18N4O2/c1-23-19(25)16-18(22-20(23)26)24(13-12-14-8-4-2-5-9-14)17(21-16)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,22,26)
• InChIKey: FVINWUNQVCGHIB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250531
• PubChem CID: 3118969

理论计算性质

• Acid pKa: 11.933706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.238869
• LogD (pH = 7.4): 4.2388635
• Log P: 4.2388754
• 摩尔折射率: 109.8748 cm^3
• 极化性: 37.52115 Å^3
• 极化表面积: 67.23 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: Rare Derivatives of Natural Compounds