7-(2,3-dihydroxypropyl)-1-hexyl-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 188922
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: c12c(c(=O)n(c(=O)n1C)CCCCCC)n(cn2)CC(O)CO
• Canonical SMILES: CCCCCCn1c(=O)n(C)c2c(c1=O)n(cn2)CC(CO)O
• InChI: InChI=1S/C15H24N4O4/c1-3-4-5-6-7-19-14(22)12-13(17(2)15(19)23)16-10-18(12)8-11(21)9-20/h10-11,20-21H,3-9H2,1-2H3
• InChIKey: BLVTUXHUFBIYLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dihydroxypropyl)-1-hexyl-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 7-(2,3-dihydroxypropyl)-1-hexyl-3-methylpurine-2,6-dione

登记号

• PubChem SID: 164244832
• PubChem CID: 3706043

理论计算性质

• Acid pKa: 13.909117
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34695366
• LogD (pH = 7.4): 0.34695366
• Log P: 0.3469538
• 摩尔折射率: 85.1616 cm^3
• 极化性: 31.983091 Å^3
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 8
• 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