4-[(6-ethylpyrimidin-4-yl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one

• ChemBase ID: 820193
• Molecular Formular: C18H21FN4O
• Molecular Mass: 328.3839432
• Monoisotopic Mass: 328.16993953
• SMILES: N1(C(=O)CC(C1)Nc1ncnc(c1)CC)CCc1ccc(F)cc1
• Canonical SMILES: CCc1ncnc(c1)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O/c1-2-15-9-17(21-12-20-15)22-16-10-18(24)23(11-16)8-7-13-3-5-14(19)6-4-13/h3-6,9,12,16H,2,7-8,10-11H2,1H3,(H,20,21,22)
• InChIKey: VNQMIZKUDZUOON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-ethylpyrimidin-4-yl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 4-[(6-ethylpyrimidin-4-yl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
• Synonyms: 4-[(6-ethylpyrimidin-4-yl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.509907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8355783
• LogD (pH = 7.4): 2.3358788
• Log P: 2.348361
• Molar Refractivity: 92.1328 cm^3
• Polarizability: 34.07488 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -3.87
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6