5-(4-phenyl-1H-imidazol-5-yl)pyrimidine

• ChemBase ID: 501086
• Molecular Formular: C13H10N4
• Molecular Mass: 222.2453
• Monoisotopic Mass: 222.09054634
• SMILES: c1(c(nc[nH]1)c1ccccc1)c1cncnc1
• Canonical SMILES: c1ccc(cc1)c1nc[nH]c1c1cncnc1
• InChI: InChI=1S/C13H10N4/c1-2-4-10(5-3-1)12-13(17-9-16-12)11-6-14-8-15-7-11/h1-9H,(H,16,17)
• InChIKey: SRAZWDSVZZCXKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-phenyl-1H-imidazol-5-yl)pyrimidine
• IUPAC Traditional name: 5-(5-phenyl-3H-imidazol-4-yl)pyrimidine
• Synonyms: 5-(4-phenyl-1H-imidazol-5-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.193357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3543007
• LogD (pH = 7.4): 1.5286763
• Log P: 1.5315676
• Molar Refractivity: 65.455 cm^3
• Polarizability: 27.359823 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.42
• LOG S: -2.89
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2