5-{5-hydroxy-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H,7H,8H-pyrano[4,3-d]pyrimidin-7-yl}-1,3,6-trimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 221151
• 分子式: C16H20N4O6
• 平均质量: 364.3532
• 单一同位素质量: 364.13828438
• SMILES: c12c(=O)n(c(=O)n(c1CC(c1c(=O)n(c(=O)n(c1C)C)C)OC2O)C)C
• Canonical SMILES: OC1OC(Cc2c1c(=O)n(c(=O)n2C)C)c1c(C)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C16H20N4O6/c1-7-10(12(21)19(4)15(24)17(7)2)9-6-8-11(14(23)26-9)13(22)20(5)16(25)18(8)3/h9,14,23H,6H2,1-5H3
• InChIKey: GEITXJAJGBWDNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-hydroxy-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H,7H,8H-pyrano[4,3-d]pyrimidin-7-yl}-1,3,6-trimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{5-hydroxy-1,3-dimethyl-2,4-dioxo-5H,7H,8H-pyrano[4,3-d]pyrimidin-7-yl}-1,3,6-trimethylpyrimidine-2,4-dione

登记号

• PubChem SID: 164277061
• PubChem CID: 12686235

理论计算性质

• Acid pKa: 11.5570965
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7933005
• LogD (pH = 7.4): -1.7933303
• Log P: -1.7933002
• 摩尔折射率: 90.765 cm^3
• 极化性: 33.90241 Å^3
• 极化表面积: 110.7 Å^2
• 可自由旋转的化学键: 1
• 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