5-(4-hydroxy-3-methoxyphenyl)-1-methyl-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4,7-trione

• ChemBase编号: 221814
• 分子式: C14H14N4O5
• 平均质量: 318.28476
• 单一同位素质量: 318.09641957
• SMILES: c12c(c(=O)[nH]c(=O)n1C)C(NC(=O)N2)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)C1NC(=O)Nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C14H14N4O5/c1-18-11-9(12(20)17-14(18)22)10(15-13(21)16-11)6-3-4-7(19)8(5-6)23-2/h3-5,10,19H,1-2H3,(H2,15,16,21)(H,17,20,22)
• InChIKey: KEDXSQJLADXIEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-hydroxy-3-methoxyphenyl)-1-methyl-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4,7-trione
• IUPAC传统名: 5-(4-hydroxy-3-methoxyphenyl)-1-methyl-3H,5H,6H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4,7-trione

登记号

• PubChem SID: 164277724
• PubChem CID: 42648908

理论计算性质

• Acid pKa: 9.00573
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.4676112
• LogD (pH = 7.4): -0.47800875
• Log P: -0.46747714
• 摩尔折射率: 87.4166 cm^3
• 极化性: 29.574484 Å^3
• 极化表面积: 120.0 Å^2
• 可自由旋转的化学键: 2
• 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