3-(2-fluorophenyl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-phenylpropanamide

• ChemBase ID: 558007
• Molecular Formular: C22H22FN3O2
• Molecular Mass: 379.4273832
• Monoisotopic Mass: 379.16960518
• SMILES: n1c(cc(nc1C)CCNC(=O)CC(c1c(F)cccc1)c1ccccc1)O
• Canonical SMILES: Oc1cc(CCNC(=O)CC(c2ccccc2F)c2ccccc2)nc(n1)C
• InChI: InChI=1S/C22H22FN3O2/c1-15-25-17(13-22(28)26-15)11-12-24-21(27)14-19(16-7-3-2-4-8-16)18-9-5-6-10-20(18)23/h2-10,13,19H,11-12,14H2,1H3,(H,24,27)(H,25,26,28)
• InChIKey: PDHNSZVVASOSMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-phenylpropanamide
• IUPAC Traditional name: 3-(2-fluorophenyl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-phenylpropanamide
• Synonyms: 3-(2-fluorophenyl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.007902
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0994015
• LogD (pH = 7.4): 4.099404
• Log P: 4.0994143
• Molar Refractivity: 105.9184 cm^3
• Polarizability: 40.166595 Å^3
• Polar Surface Area: 75.11 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: 1.78
• LOG S: -3.49
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 7