2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 721598
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C18H20N6O2/c1-3-16-22-12(2)14(18(26)23-16)8-17(25)20-9-13-6-4-5-7-15(13)24-11-19-10-21-24/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,25)(H,22,23,26)
• InChIKey: CISMAUHORLNESL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.187867
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.45371944
• LogD (pH = 7.4): 0.4476914
• Log P: 0.45390743
• Molar Refractivity: 99.2865 cm^3
• Polarizability: 37.118862 Å^3
• Polar Surface Area: 101.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.57
• LOG S: -2.26
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 6