1-[2-(4-fluorophenyl)ethyl]-4-[(5-propylpyrimidin-4-yl)amino]pyrrolidin-2-one

• ChemBase ID: 395824
• Molecular Formular: C19H23FN4O
• Molecular Mass: 342.4105232
• Monoisotopic Mass: 342.1855896
• SMILES: N1(C(=O)CC(Nc2ncncc2CCC)C1)CCc1ccc(F)cc1
• Canonical SMILES: CCCc1cncnc1NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O/c1-2-3-15-11-21-13-22-19(15)23-17-10-18(25)24(12-17)9-8-14-4-6-16(20)7-5-14/h4-7,11,13,17H,2-3,8-10,12H2,1H3,(H,21,22,23)
• InChIKey: HCOVZVWVQJCWFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenyl)ethyl]-4-[(5-propylpyrimidin-4-yl)amino]pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(4-fluorophenyl)ethyl]-4-[(5-propylpyrimidin-4-yl)amino]pyrrolidin-2-one
• Synonyms: 1-[2-(4-fluorophenyl)ethyl]-4-[(5-propylpyrimidin-4-yl)amino]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.81456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7596765
• LogD (pH = 7.4): 2.9165604
• Log P: 2.9190137
• Molar Refractivity: 97.1576 cm^3
• Polarizability: 35.912464 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -4.42
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7