1-ethyl-3-(4-methoxyphenyl)-6-methyl-1H,5H,6H,7H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

• ChemBase编号: 193458
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: c12c(nc(=O)n(c2=O)C)n(nc(n1)c1ccc(cc1)OC)CC
• Canonical SMILES: COc1ccc(cc1)c1nn(CC)c2c(n1)c(=O)n(c(=O)n2)C
• InChI: InChI=1S/C15H15N5O3/c1-4-20-13-11(14(21)19(2)15(22)17-13)16-12(18-20)9-5-7-10(23-3)8-6-9/h5-8H,4H2,1-3H3
• InChIKey: OYEOXFZRVNDRKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(4-methoxyphenyl)-6-methyl-1H,5H,6H,7H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
• IUPAC传统名: 1-ethyl-3-(4-methoxyphenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

登记号

• PubChem SID: 164249368
• PubChem CID: 906558

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.983564
• LogD (pH = 7.4): 0.983564
• Log P: 0.983564
• 摩尔折射率: 82.3845 cm^3
• 极化性: 30.773083 Å^3
• 极化表面积: 86.93 Å^2
• 可自由旋转的化学键: 3
• 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