2-methyl-7-oxo-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 366278
• 分子式: C16H14N8O3
• 平均质量: 366.33416
• 单一同位素质量: 366.11888635
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)NC(c1nc(no1)c1cnccc1)C
• Canonical SMILES: Cc1nn2c(n1)[nH]cc(c2=O)C(=O)NC(c1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C16H14N8O3/c1-8(14-21-12(23-27-14)10-4-3-5-17-6-10)19-13(25)11-7-18-16-20-9(2)22-24(16)15(11)26/h3-8H,1-2H3,(H,19,25)(H,18,20,22)
• InChIKey: XMPDOGAFXLRRDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-oxo-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 2-methyl-7-oxo-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 2-methyl-7-oxo-N-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.960237
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.3226871
• LogD (pH = 7.4): 1.3272521
• Log P: 1.3284755
• 摩尔折射率: 105.9424 cm^3
• 极化性: 34.72113 Å^3
• 极化表面积: 140.72 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: 8
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.24
• 极化表面积: 143.96 Å^2
• 可自由旋转的化学键: 4