3-{[2-(ethylamino)pyrimidin-5-yl]formamido}-3-(4-fluorophenyl)propanoic acid

• ChemBase ID: 666758
• Molecular Formular: C16H17FN4O3
• Molecular Mass: 332.3295832
• Monoisotopic Mass: 332.12846864
• SMILES: C(=O)(NC(CC(=O)O)c1ccc(cc1)F)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(c1ccc(cc1)F)CC(=O)O
• InChI: InChI=1S/C16H17FN4O3/c1-2-18-16-19-8-11(9-20-16)15(24)21-13(7-14(22)23)10-3-5-12(17)6-4-10/h3-6,8-9,13H,2,7H2,1H3,(H,21,24)(H,22,23)(H,18,19,20)
• InChIKey: DOOLFICCVFGJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(ethylamino)pyrimidin-5-yl]formamido}-3-(4-fluorophenyl)propanoic acid
• IUPAC Traditional name: 3-{[2-(ethylamino)pyrimidin-5-yl]formamido}-3-(4-fluorophenyl)propanoic acid
• Synonyms: 3-({[2-(ethylamino)-5-pyrimidinyl]carbonyl}amino)-3-(4-fluorophenyl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5339882
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.7006074
• LogD (pH = 7.4): -2.095711
• Log P: 1.1263177
• Molar Refractivity: 86.869 cm^3
• Polarizability: 31.611202 Å^3
• Polar Surface Area: 104.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.35
• LOG S: -2.78
• Polar Surface Area: 104.21 Å^2
• Rotatable Bonds: 7