2-(carbamoylamino)-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}acetamide

• ChemBase ID: 520222
• Molecular Formular: C18H17FN6O2
• Molecular Mass: 368.3649832
• Monoisotopic Mass: 368.13970203
• SMILES: c1(c(nc([nH]1)CNC(=O)CNC(=O)N)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: O=C(NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1)CNC(=O)N
• InChI: InChI=1S/C18H17FN6O2/c19-12-5-3-4-11(8-12)16-17(13-6-1-2-7-21-13)25-14(24-16)9-22-15(26)10-23-18(20)27/h1-8H,9-10H2,(H,22,26)(H,24,25)(H3,20,23,27)
• InChIKey: PRCBVQPRTFAMJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-(carbamoylamino)-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}acetamide
• Synonyms: N~2~-(aminocarbonyl)-N~1~-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.905739
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.31774858
• LogD (pH = 7.4): 0.34443903
• Log P: 0.34491053
• Molar Refractivity: 95.2026 cm^3
• Polarizability: 38.713966 Å^3
• Polar Surface Area: 125.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.11
• LOG S: -2.83
• Polar Surface Area: 125.79 Å^2
• Rotatable Bonds: 6