N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 330419
• 分子式: C12H13N7O2
• 平均质量: 287.27732
• 单一同位素质量: 287.11307269
• SMILES: c1(nc2n(n1)cccn2)C(=O)N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1nn2c(n1)nccc2)C
• InChI: InChI=1S/C12H13N7O2/c1-3-8-15-16-9(21-8)7-18(2)11(20)10-14-12-13-5-4-6-19(12)17-10/h4-6H,3,7H2,1-2H3
• InChIKey: UOSUTBFJQMQLJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.004925973
• LogD (pH = 7.4): 0.0049260096
• Log P: 0.00492601
• 摩尔折射率: 86.0704 cm^3
• 极化性: 26.523888 Å^3
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.8
• LOG S: -1.92
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 4