N-methyl-5-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 785024
• 分子式: C14H17N7O2
• 平均质量: 315.33048
• 单一同位素质量: 315.14437282
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nc(no1)C(=O)NC)C
• Canonical SMILES: CNC(=O)c1noc(n1)CNc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C14H17N7O2/c1-7-5-10(21-13(17-7)8(2)9(3)19-21)16-6-11-18-12(20-23-11)14(22)15-4/h5,16H,6H2,1-4H3,(H,15,22)
• InChIKey: UEMXABMRUFADOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: N-methyl-5-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2,4-oxadiazole-3-carboxamide
• 别名: N-methyl-5-{[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• 极化性: 30.16919 Å^3
• 极化表面积: 110.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.635853
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.60157144
• LogD (pH = 7.4): 0.60188997
• Log P: 0.60189635
• 摩尔折射率: 95.6366 cm^3

Provided by Chembridge

• 极化表面积: 110.24 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.13