5-[(4-fluorophenyl)methyl]-5-[1-(9H-purin-6-yl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase ID: 865942
• Molecular Formular: C20H20FN7O2
• Molecular Mass: 409.4169032
• Monoisotopic Mass: 409.16625114
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2c3c([nH]cn3)ncn2)CC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C1NC(=O)NC1(Cc1ccc(cc1)F)C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C20H20FN7O2/c21-14-3-1-12(2-4-14)9-20(18(29)26-19(30)27-20)13-5-7-28(8-6-13)17-15-16(23-10-22-15)24-11-25-17/h1-4,10-11,13H,5-9H2,(H,22,23,24,25)(H2,26,27,29,30)
• InChIKey: OZFRJQXEDATWKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-fluorophenyl)methyl]-5-[1-(9H-purin-6-yl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[(4-fluorophenyl)methyl]-5-[1-(9H-purin-6-yl)piperidin-4-yl]imidazolidine-2,4-dione
• Synonyms: 5-(4-fluorobenzyl)-5-[1-(9H-purin-6-yl)piperidin-4-yl]imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.554494
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5846299
• LogD (pH = 7.4): 1.6904429
• Log P: 1.6967245
• Molar Refractivity: 106.9486 cm^3
• Polarizability: 40.21059 Å^3
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.27
• LOG S: -4.12
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 4