3-(3,4-dimethoxyphenyl)-6,8-dimethyl-5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

• ChemBase编号: 190118
• 分子式: C15H15N5O4
• 平均质量: 329.3107
• 单一同位素质量: 329.11240399
• SMILES: n1(c(=O)n(c(=O)c2c1nnc(n2)c1cc(c(cc1)OC)OC)C)C
• Canonical SMILES: COc1cc(ccc1OC)c1nnc2c(n1)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C15H15N5O4/c1-19-13-11(14(21)20(2)15(19)22)16-12(17-18-13)8-5-6-9(23-3)10(7-8)24-4/h5-7H,1-4H3
• InChIKey: RVSFPGXXBVUSLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-6,8-dimethyl-5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-6,8-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

登记号

• PubChem SID: 164246028
• PubChem CID: 6401652

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.7901134
• LogD (pH = 7.4): 0.7901134
• Log P: 0.7901134
• 摩尔折射率: 96.5953 cm^3
• 极化性: 31.909243 Å^3
• 极化表面积: 97.75 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