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

• ChemBase编号: 124344
• 分子式: C10H12N4O3
• 平均质量: 236.22728
• 单一同位素质量: 236.09094026
• SMILES: n12c(nc(n2)COC)ncc(c1C)C(=O)OC
• Canonical SMILES: COCc1nc2n(n1)c(C)c(cn2)C(=O)OC
• InChI: InChI=1S/C10H12N4O3/c1-6-7(9(15)17-3)4-11-10-12-8(5-16-2)13-14(6)10/h4H,5H2,1-3H3
• InChIKey: DDYDNTJPCBRQHC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162218697
• PubChem CID: 49652025

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8844582
• LogD (pH = 7.4): 0.88445824
• Log P: 0.88445824
• 摩尔折射率: 71.8577 cm^3
• 极化性: 22.200378 Å^3
• 极化表面积: 78.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true