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

• ChemBase编号: 192503
• 分子式: C13H11N5O3
• 平均质量: 285.25814
• 单一同位素质量: 285.08618924
• SMILES: n1(c(=O)[nH]c2c(c1=O)nc(nn2)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1nnc2c(n1)c(=O)n(c(=O)[nH]2)C
• InChI: InChI=1S/C13H11N5O3/c1-18-12(19)9-11(15-13(18)20)17-16-10(14-9)7-3-5-8(21-2)6-4-7/h3-6H,1-2H3,(H,15,17,20)
• InChIKey: IWFHUQMQPDIHEG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248413
• PubChem CID: 5371950

理论计算性质

• Acid pKa: 10.379492
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7955118
• LogD (pH = 7.4): 1.795078
• Log P: 1.7955173
• 摩尔折射率: 87.0162 cm^3
• 极化性: 27.52969 Å^3
• 极化表面积: 97.31 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: Rare Derivatives of Natural Compounds