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

• ChemBase编号: 193849
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c12c([nH]c(=O)n(c2=O)C)n(c(n1)CCC)CCc1ccccc1
• Canonical SMILES: CCCc1nc2c(n1CCc1ccccc1)[nH]c(=O)n(c2=O)C
• InChI: InChI=1S/C17H20N4O2/c1-3-7-13-18-14-15(19-17(23)20(2)16(14)22)21(13)11-10-12-8-5-4-6-9-12/h4-6,8-9H,3,7,10-11H2,1-2H3,(H,19,23)
• InChIKey: IOAYQPDXMFCMDC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249759
• PubChem CID: 763211

理论计算性质

• Acid pKa: 12.041396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4822087
• LogD (pH = 7.4): 3.4822643
• Log P: 3.4822745
• 摩尔折射率: 88.4418 cm^3
• 极化性: 32.720413 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 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