methyl 2-{2-methyl-5-oxo-4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetate

• ChemBase编号: 60945
• 分子式: C9H12N4O3
• 平均质量: 224.21658
• 单一同位素质量: 224.09094026
• SMILES: c12nc(nn2CC(C(=O)N1)CC(=O)OC)C
• Canonical SMILES: COC(=O)CC1Cn2nc(nc2NC1=O)C
• InChI: InChI=1S/C9H12N4O3/c1-5-10-9-11-8(15)6(3-7(14)16-2)4-13(9)12-5/h6H,3-4H2,1-2H3,(H,10,11,12,15)
• InChIKey: NCGRZYZIDGLDKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-methyl-5-oxo-4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetate
• IUPAC传统名: methyl 2-{2-methyl-5-oxo-4H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetate
• 别名: methyl 2-(2-methyl-5-oxo-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate; Methyl (2-methyl-5-oxo-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

登记号

• MDL号: MFCD11058054
• PubChem SID: 162026686
• PubChem CID: 42648481

理论计算性质

• Acid pKa: 9.336864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12141403
• LogD (pH = 7.4): -0.12617017
• Log P: -0.12135068
• 摩尔折射率: 66.8465 cm^3
• 极化性: 20.472298 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false