2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide

• ChemBase ID: 470744
• Molecular Formular: C17H20FN3O2
• Molecular Mass: 317.3580032
• Monoisotopic Mass: 317.15395512
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(C(c1ccc(cc1)F)C)C
• Canonical SMILES: Fc1ccc(cc1)C(N(C(=O)Cc1c(C)nc([nH]c1=O)C)C)C
• InChI: InChI=1S/C17H20FN3O2/c1-10-15(17(23)20-12(3)19-10)9-16(22)21(4)11(2)13-5-7-14(18)8-6-13/h5-8,11H,9H2,1-4H3,(H,19,20,23)
• InChIKey: VQCDOAFLFGIRTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
• IUPAC Traditional name: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
• Synonyms: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1369364
• LogD (pH = 7.4): 1.1312131
• Log P: 1.1370257
• Molar Refractivity: 86.6557 cm^3
• Polarizability: 32.44248 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.62
• LOG S: -2.9
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4