5-[1-(2-amino-6-hydroxypyrimidin-4-yl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase ID: 560492
• Molecular Formular: C19H21FN6O3
• Molecular Mass: 400.4068432
• Monoisotopic Mass: 400.16591678
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2nc(nc(c2)O)N)CC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccc(cc1)F)C1CCN(CC1)c1cc(O)nc(n1)N
• InChI: InChI=1S/C19H21FN6O3/c20-13-3-1-11(2-4-13)10-19(16(28)24-18(29)25-19)12-5-7-26(8-6-12)14-9-15(27)23-17(21)22-14/h1-4,9,12H,5-8,10H2,(H3,21,22,23,27)(H2,24,25,28,29)
• InChIKey: QCDGSYPJZVLKHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.831248
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 2.1817884
• LogD (pH = 7.4): 2.1821444
• Log P: 2.1837566
• Molar Refractivity: 105.0263 cm^3
• Polarizability: 38.352203 Å^3
• Polar Surface Area: 133.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.72
• LOG S: -2.73
• Polar Surface Area: 133.47 Å^2
• Rotatable Bonds: 4