methyl 7-methyl-2-(pyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase编号: 123675
• 分子式: C13H11N5O2
• 平均质量: 269.25874
• 单一同位素质量: 269.09127462
• SMILES: n12c(nc(n1)c1ccncc1)ncc(c2C)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc2n(c1C)nc(n2)c1ccncc1
• InChI: InChI=1S/C13H11N5O2/c1-8-10(12(19)20-2)7-15-13-16-11(17-18(8)13)9-3-5-14-6-4-9/h3-7H,1-2H3
• InChIKey: LOJFQLFDUIFACP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-methyl-2-(pyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC传统名: methyl 7-methyl-2-(pyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• 别名: methyl 7-methyl-2-(pyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

登记号

• PubChem SID: 162218028
• PubChem CID: 16423166

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7226436
• LogD (pH = 7.4): 1.7235885
• Log P: 1.7236005
• 摩尔折射率: 94.0341 cm^3
• 极化性: 27.114899 Å^3
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true