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

• ChemBase编号: 194212
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c12c(c(=O)n(c(=O)n1)C)nc(nn2CC)/C=C/c1ccccc1
• Canonical SMILES: CCn1nc(/C=C/c2ccccc2)nc2c1nc(=O)n(c2=O)C
• InChI: InChI=1S/C16H15N5O2/c1-3-21-14-13(15(22)20(2)16(23)18-14)17-12(19-21)10-9-11-7-5-4-6-8-11/h4-10H,3H2,1-2H3/b10-9+
• InChIKey: BMHKZVDHCKLDME-MDZDMXLPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250122
• PubChem CID: 5756371

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6464928
• LogD (pH = 7.4): 1.6464928
• Log P: 1.6464928
• 摩尔折射率: 85.667 cm^3
• 极化性: 31.738367 Å^3
• 极化表面积: 77.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds