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

• ChemBase编号: 207187
• 分子式: C13H13N5O2
• 平均质量: 271.27462
• 单一同位素质量: 271.10692468
• SMILES: c12c([nH]c(=O)n(c1=O)C)n(nc([nH]2)c1ccccc1)C
• Canonical SMILES: Cn1nc([nH]c2c1[nH]c(=O)n(c2=O)C)c1ccccc1
• InChI: InChI=1S/C13H13N5O2/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,(H,14,16)(H,15,20)
• InChIKey: CEADCIIWZQASEE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263097
• PubChem CID: 3415253

理论计算性质

• Acid pKa: 8.269471
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.27169842
• LogD (pH = 7.4): 0.22033308
• Log P: 0.27471635
• 摩尔折射率: 82.7729 cm^3
• 极化性: 26.970446 Å^3
• 极化表面积: 77.04 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