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

• ChemBase编号: 445959
• 分子式: C15H12N8O3
• 平均质量: 352.30758
• 单一同位素质量: 352.10323628
• SMILES: n12c(=O)c(C(=O)N(Cc3nc(no3)c3ncccc3)C)c[nH]c1ncn2
• Canonical SMILES: CN(C(=O)c1c[nH]c2n(c1=O)ncn2)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C15H12N8O3/c1-22(7-11-20-12(21-26-11)10-4-2-3-5-16-10)13(24)9-6-17-15-18-8-19-23(15)14(9)25/h2-6,8H,7H2,1H3,(H,17,18,19)
• InChIKey: JZONYKUPFZSRSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9428005
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.8264677
• LogD (pH = 7.4): 0.82528335
• Log P: 0.82648283
• 摩尔折射率: 101.3488 cm^3
• 极化性: 32.97981 Å^3
• 极化表面积: 131.93 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: 1
• Log P: -0.86
• LOG S: -2.34
• 极化表面积: 135.17 Å^2
• 可自由旋转的化学键: 4