N-methyl-5-{[(trimethylpyrimidin-4-yl)amino]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 558622
• 分子式: C12H16N6O2
• 平均质量: 276.29444
• 单一同位素质量: 276.13347378
• SMILES: c1(nc(on1)CNc1nc(nc(c1C)C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNc1nc(C)nc(c1C)C
• InChI: InChI=1S/C12H16N6O2/c1-6-7(2)15-8(3)16-10(6)14-5-9-17-11(18-20-9)12(19)13-4/h5H2,1-4H3,(H,13,19)(H,14,15,16)
• InChIKey: JRVGDNPUSQJNNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[(trimethylpyrimidin-4-yl)amino]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[(trimethylpyrimidin-4-yl)amino]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: N-methyl-5-{[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.635832
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.43620488
• LogD (pH = 7.4): 0.76542336
• Log P: 0.86750007
• 摩尔折射率: 75.6784 cm^3
• 极化性: 26.327345 Å^3
• 极化表面积: 105.83 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: 6
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.7
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 4