1-ethyl-6-methyl-3-(pyridin-3-yl)-1H,5H,6H,7H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

• ChemBase编号: 202974
• 分子式: C13H12N6O2
• 平均质量: 284.27338
• 单一同位素质量: 284.10217365
• SMILES: c12c(nc(=O)n(c2=O)C)n(nc(n1)c1cnccc1)CC
• Canonical SMILES: CCn1nc(nc2c1nc(=O)n(c2=O)C)c1cccnc1
• InChI: InChI=1S/C13H12N6O2/c1-3-19-11-9(12(20)18(2)13(21)16-11)15-10(17-19)8-5-4-6-14-7-8/h4-7H,3H2,1-2H3
• InChIKey: JTTANBUHOOYWRX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258884
• PubChem CID: 1765484

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.077849574
• LogD (pH = 7.4): -0.07645495
• Log P: -0.07643713
• 摩尔折射率: 73.7644 cm^3
• 极化性: 27.373154 Å^3
• 极化表面积: 90.59 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