1-[(3-fluorophenyl)methyl]-4-[(6-methoxypyrimidin-4-yl)amino]pyrrolidin-2-one

• ChemBase ID: 348865
• Molecular Formular: C16H17FN4O2
• Molecular Mass: 316.3301832
• Monoisotopic Mass: 316.13355402
• SMILES: N1(C(=O)CC(C1)Nc1ncnc(c1)OC)Cc1cc(F)ccc1
• Canonical SMILES: COc1ncnc(c1)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C16H17FN4O2/c1-23-15-7-14(18-10-19-15)20-13-6-16(22)21(9-13)8-11-3-2-4-12(17)5-11/h2-5,7,10,13H,6,8-9H2,1H3,(H,18,19,20)
• InChIKey: ILSZZSUZDKXOIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-4-[(6-methoxypyrimidin-4-yl)amino]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-4-[(6-methoxypyrimidin-4-yl)amino]pyrrolidin-2-one
• Synonyms: 1-(3-fluorobenzyl)-4-[(6-methoxypyrimidin-4-yl)amino]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.60564
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5783443
• LogD (pH = 7.4): 1.6633781
• Log P: 1.6645801
• Molar Refractivity: 84.9361 cm^3
• Polarizability: 31.195284 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -3.03
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5