ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 76791
• 分子式: C14H16N8O3S
• 平均质量: 376.39364
• 单一同位素质量: 376.10660741
• SMILES: n1c(n2c(c(C(=O)OCC)nn2)CSc2nc(cc(n2)C)C)c(no1)N
• Canonical SMILES: CCOC(=O)c1nnn(c1CSc1nc(C)cc(n1)C)c1nonc1N
• InChI: InChI=1S/C14H16N8O3S/c1-4-24-13(23)10-9(6-26-14-16-7(2)5-8(3)17-14)22(21-18-10)12-11(15)19-25-20-12/h5H,4,6H2,1-3H3,(H2,15,19)
• InChIKey: CRXUZWSRQRRNPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-1,2,3-triazole-4-carboxylate
• 别名: Ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(4,6-dimethyl-2-pyrimidinyl)sulphanyl]methyl}-1H-1,2,3-triazole-4-carboxylate; Ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(4,6-dimethylpyrimidin-2-yl)thio]methyl}-1H-1,2,3-triazole-4-carboxylate

登记号

• MDL号: MFCD01461210
• PubChem SID: 162041694
• PubChem CID: 1988010

理论计算性质

• Acid pKa: 12.604864
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.200106
• LogD (pH = 7.4): 1.204126
• Log P: 1.2041801
• 摩尔折射率: 98.1221 cm^3
• 极化性: 34.8519 Å^3
• 极化表面积: 147.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant