ethyl 2-({4-amino-5-oxo-6-[2-(thiophen-2-yl)ethenyl]-4,5-dihydro-1,2,4-triazin-3-yl}sulfanyl)acetate

• ChemBase编号: 82149
• 分子式: C13H14N4O3S2
• 平均质量: 338.40526
• 单一同位素质量: 338.05073233
• SMILES: n1(c(=O)c(nnc1SCC(=O)OCC)/C=C/c1cccs1)N
• Canonical SMILES: CCOC(=O)CSc1nnc(c(=O)n1N)/C=C/c1cccs1
• InChI: InChI=1S/C13H14N4O3S2/c1-2-20-11(18)8-22-13-16-15-10(12(19)17(13)14)6-5-9-4-3-7-21-9/h3-7H,2,8,14H2,1H3
• InChIKey: OFTOOMICWPYSRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({4-amino-5-oxo-6-[2-(thiophen-2-yl)ethenyl]-4,5-dihydro-1,2,4-triazin-3-yl}sulfanyl)acetate
• IUPAC传统名: ethyl 2-({4-amino-5-oxo-6-[2-(thiophen-2-yl)ethenyl]-1,2,4-triazin-3-yl}sulfanyl)acetate
• 别名: ethyl 2-({4-amino-5-oxo-6-[2-(2-thienyl)vinyl]-4,5-dihydro-1,2,4-triazin-3-yl}thio)acetate

登记号

• MDL号: MFCD01312635
• PubChem SID: 162069268
• PubChem CID: 5708924

理论计算性质

• LogD (pH = 7.4): 2.1032426
• Log P: 2.1032448
• 摩尔折射率: 87.3514 cm^3
• 极化性: 32.706078 Å^3
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1030767