2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase ID: 477649
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NC(c1nc(no1)c1cnccc1)C
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NC(c1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C17H18N6O3/c1-9-13(16(25)21-11(3)19-9)7-14(24)20-10(2)17-22-15(23-26-17)12-5-4-6-18-8-12/h4-6,8,10H,7H2,1-3H3,(H,20,24)(H,19,21,25)
• InChIKey: YJKHLVFVXWIXDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC Traditional name: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• Synonyms: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.216796
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.23805289
• LogD (pH = 7.4): 0.23783483
• Log P: 0.24391036
• Molar Refractivity: 104.815 cm^3
• Polarizability: 35.468994 Å^3
• Polar Surface Area: 122.37 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: 0.67
• LOG S: -2.36
• Polar Surface Area: 126.66 Å^2
• Rotatable Bonds: 5