1,6-dimethyl-3-phenyl-1H,5H,6H,7H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

• ChemBase编号: 193074
• 分子式: C13H11N5O2
• 平均质量: 269.25874
• 单一同位素质量: 269.09127462
• SMILES: c12c(nc(=O)n(c2=O)C)n(nc(n1)c1ccccc1)C
• Canonical SMILES: Cn1nc(nc2c1nc(=O)n(c2=O)C)c1ccccc1
• InChI: InChI=1S/C13H11N5O2/c1-17-12(19)9-11(15-13(17)20)18(2)16-10(14-9)8-6-4-3-5-7-8/h3-7H,1-2H3
• InChIKey: SFOMBJIIZPCRJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-3-phenyl-1H,5H,6H,7H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
• IUPAC传统名: 1,6-dimethyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

登记号

• PubChem SID: 164248984
• PubChem CID: 460748

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.78442734
• LogD (pH = 7.4): 0.78442734
• Log P: 0.78442734
• 摩尔折射率: 71.1727 cm^3
• 极化性: 26.397316 Å^3
• 极化表面积: 77.7 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: Rare Derivatives of Natural Compounds