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

• ChemBase ID: 697655
• Molecular Formular: C16H18FN5O
• Molecular Mass: 315.3454232
• Monoisotopic Mass: 315.14953844
• SMILES: N1(C(=O)CC(Nc2nc(ncc2CC)N)C1)c1ccc(cc1)F
• Canonical SMILES: CCc1cnc(nc1NC1CC(=O)N(C1)c1ccc(cc1)F)N
• InChI: InChI=1S/C16H18FN5O/c1-2-10-8-19-16(18)21-15(10)20-12-7-14(23)22(9-12)13-5-3-11(17)4-6-13/h3-6,8,12H,2,7,9H2,1H3,(H3,18,19,20,21)
• InChIKey: XIEYBAQIMWPHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.540073
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.71816635
• LogD (pH = 7.4): 1.7925148
• Log P: 1.9691293
• Molar Refractivity: 87.613 cm^3
• Polarizability: 31.552734 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -2.48
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4