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

• ChemBase编号: 422495
• 分子式: C12H13N7O3
• 平均质量: 303.27672
• 单一同位素质量: 303.10798731
• SMILES: n12c(nnc1nc(cc2)C)C(=O)NCCOc1nonc1C
• Canonical SMILES: Cc1ccn2c(n1)nnc2C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C12H13N7O3/c1-7-3-5-19-9(15-16-12(19)14-7)10(20)13-4-6-21-11-8(2)17-22-18-11/h3,5H,4,6H2,1-2H3,(H,13,20)
• InChIKey: KQBAEJRJLOTPRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: 7-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: 7-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.228806
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6112032
• LogD (pH = 7.4): -1.6112033
• Log P: -1.6112027
• 摩尔折射率: 78.8774 cm^3
• 极化性: 27.217415 Å^3
• 极化表面积: 120.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.59
• 极化表面积: 120.33 Å^2
• 可自由旋转的化学键: 5