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

• ChemBase编号: 83725
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 380.11544076
• SMILES: n1(c(=O)c(nnc1SCC(=O)OCC)Cc1ccc(c(c1)OC)OC)N
• Canonical SMILES: CCOC(=O)CSc1nnc(c(=O)n1N)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C16H20N4O5S/c1-4-25-14(21)9-26-16-19-18-11(15(22)20(16)17)7-10-5-6-12(23-2)13(8-10)24-3/h5-6,8H,4,7,9,17H2,1-3H3
• InChIKey: LQDIHDRODCBJNQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00663551
• PubChem SID: 162070842
• PubChem CID: 2780815

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3497571
• LogD (pH = 7.4): 1.3499265
• Log P: 1.3499286
• 摩尔折射率: 97.6936 cm^3
• 极化性: 37.41602 Å^3
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true