5-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase ID: 645392
• Molecular Formular: C21H24FN5O2
• Molecular Mass: 397.4459632
• Monoisotopic Mass: 397.19140325
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2nc(ncc2C)C)CC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccc(cc1)F)C1CCN(CC1)c1nc(C)ncc1C
• InChI: InChI=1S/C21H24FN5O2/c1-13-12-23-14(2)24-18(13)27-9-7-16(8-10-27)21(19(28)25-20(29)26-21)11-15-3-5-17(22)6-4-15/h3-6,12,16H,7-11H2,1-2H3,(H2,25,26,28,29)
• InChIKey: KTWXXNBBAVLYFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• Synonyms: 5-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]-5-(4-fluorobenzyl)imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.876251
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4255083
• LogD (pH = 7.4): 3.0953305
• Log P: 3.1187925
• Molar Refractivity: 107.7511 cm^3
• Polarizability: 40.047195 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.17
• LOG S: -3.95
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4