N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase ID: 637937
• Molecular Formular: C19H17FN4O3
• Molecular Mass: 368.3616832
• Monoisotopic Mass: 368.12846864
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(Cc1cnc([nH]c1=O)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H17FN4O3/c1-12-22-11-14(18(26)24-12)9-17(25)23-10-13-5-4-8-21-19(13)27-16-7-3-2-6-15(16)20/h2-8,11H,9-10H2,1H3,(H,23,25)(H,22,24,26)
• InChIKey: VDUXNVWCHVWZQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.235158
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1716417
• LogD (pH = 7.4): 1.1661948
• Log P: 1.1717743
• Molar Refractivity: 95.9185 cm^3
• Polarizability: 36.383198 Å^3
• Polar Surface Area: 92.68 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: 0.53
• LOG S: -2.34
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6