2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[3-(pyridin-4-yl)propyl]acetamide

• ChemBase ID: 364588
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)NCCCc1ccncc1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)NCCCc1ccncc1
• InChI: InChI=1S/C17H22N4O2/c1-3-15-20-12(2)14(17(23)21-15)11-16(22)19-8-4-5-13-6-9-18-10-7-13/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,19,22)(H,20,21,23)
• InChIKey: UWCPYRJZHDXALC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[3-(pyridin-4-yl)propyl]acetamide
• IUPAC Traditional name: 2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[3-(pyridin-4-yl)propyl]acetamide
• Synonyms: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(3-pyridin-4-ylpropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1879
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4533718
• LogD (pH = 7.4): 0.5622079
• Log P: 0.570166
• Molar Refractivity: 88.9498 cm^3
• Polarizability: 33.706936 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.78
• LOG S: -0.86
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7