N-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 716532
• 分子式: C11H12N6O3
• 平均质量: 276.25138
• 单一同位素质量: 276.09708827
• SMILES: c1(nc(no1)CNC(=O)c1cnc(nc1)CC)C(=O)N
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1noc(n1)C(=O)N
• InChI: InChI=1S/C11H12N6O3/c1-2-7-13-3-6(4-14-7)10(19)15-5-8-16-11(9(12)18)20-17-8/h3-4H,2,5H2,1H3,(H2,12,18)(H,15,19)
• InChIKey: MDUCFRSEJGLQCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-2-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-2-ethylpyrimidine-5-carboxamide
• 别名: N-{[5-(aminocarbonyl)-1,2,4-oxadiazol-3-yl]methyl}-2-ethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.132921
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5893931
• LogD (pH = 7.4): -0.5894327
• Log P: -0.58937997
• 摩尔折射率: 69.2437 cm^3
• 极化性: 24.612946 Å^3
• 极化表面积: 136.89 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: 7
• 质子供体: 2
• Log P: -1.54
• LOG S: -1.21
• 极化表面积: 136.89 Å^2
• 可自由旋转的化学键: 5