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

• ChemBase ID: 716532
• Molecular Formular: C11H12N6O3
• Molecular Mass: 276.25138
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-2-ethylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-2-ethylpyrimidine-5-carboxamide
• Synonyms: N-{[5-(aminocarbonyl)-1,2,4-oxadiazol-3-yl]methyl}-2-ethyl-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.132921
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5893931
• LogD (pH = 7.4): -0.5894327
• Log P: -0.58937997
• Molar Refractivity: 69.2437 cm^3
• Polarizability: 24.612946 Å^3
• Polar Surface Area: 136.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.54
• LOG S: -1.21
• Polar Surface Area: 136.89 Å^2
• Rotatable Bonds: 5