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

• ChemBase编号: 123868
• 分子式: C12H10N6O2
• 平均质量: 270.2468
• 单一同位素质量: 270.08652359
• SMILES: n12c(nc(n2)c2ccncc2)ncc(c1N)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc2n(c1N)nc(n2)c1ccncc1
• InChI: InChI=1S/C12H10N6O2/c1-20-11(19)8-6-15-12-16-10(17-18(12)9(8)13)7-2-4-14-5-3-7/h2-6H,13H2,1H3
• InChIKey: ODODQIQTLXVNTO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162218221
• PubChem CID: 43839818

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4103923
• LogD (pH = 7.4): 1.4113269
• Log P: 1.4113388
• 摩尔折射率: 92.8381 cm^3
• 极化性: 26.51168 Å^3
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true