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

• ChemBase ID: 515692
• Molecular Formular: C19H21FN4O
• Molecular Mass: 340.3946432
• Monoisotopic Mass: 340.16993953
• SMILES: N1(C(=O)CC(C1)Nc1cc(C2CC2)ncn1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)Nc1ncnc(c1)C1CC1
• InChI: InChI=1S/C19H21FN4O/c20-15-5-1-13(2-6-15)7-8-24-11-16(9-19(24)25)23-18-10-17(14-3-4-14)21-12-22-18/h1-2,5-6,10,12,14,16H,3-4,7-9,11H2,(H,21,22,23)
• InChIKey: UBKWMIJPBFLVLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.461086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0681238
• LogD (pH = 7.4): 2.4205317
• Log P: 2.4276214
• Molar Refractivity: 94.9051 cm^3
• Polarizability: 35.18975 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: 2.72
• LOG S: -4.0
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6