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

• ChemBase编号: 195011
• 分子式: C14H13N5O4
• 平均质量: 315.28412
• 单一同位素质量: 315.09675392
• SMILES: n1(c(=O)[nH]c2c(c1=O)nc(nn2)c1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)c1nnc2c(n1)c(=O)n(c(=O)[nH]2)C
• InChI: InChI=1S/C14H13N5O4/c1-19-13(20)10-12(16-14(19)21)18-17-11(15-10)7-4-5-8(22-2)9(6-7)23-3/h4-6H,1-3H3,(H,16,18,21)
• InChIKey: UDNKVHLUAVTMMU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250921
• PubChem CID: 5378850

理论计算性质

• 摩尔折射率: 93.4794 cm^3
• 极化性: 30.08331 Å^3
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.376774
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5994276
• LogD (pH = 7.4): 1.5989912
• Log P: 1.5994332

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds