4-{[5-(4-chlorophenyl)-4-phenyl-1H-imidazol-1-yl]methyl}pyrimidine

• ChemBase ID: 583936
• Molecular Formular: C20H15ClN4
• Molecular Mass: 346.8129
• Monoisotopic Mass: 346.09852418
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(cc1)Cl)Cc1ncncc1
• Canonical SMILES: Clc1ccc(cc1)c1n(cnc1c1ccccc1)Cc1ccncn1
• InChI: InChI=1S/C20H15ClN4/c21-17-8-6-16(7-9-17)20-19(15-4-2-1-3-5-15)24-14-25(20)12-18-10-11-22-13-23-18/h1-11,13-14H,12H2
• InChIKey: SEPRJEDHWNGVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(4-chlorophenyl)-4-phenyl-1H-imidazol-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 4-{[5-(4-chlorophenyl)-4-phenylimidazol-1-yl]methyl}pyrimidine
• Synonyms: 4-{[5-(4-chlorophenyl)-4-phenyl-1H-imidazol-1-yl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9354775
• LogD (pH = 7.4): 4.161171
• Log P: 4.165233
• Molar Refractivity: 99.2469 cm^3
• Polarizability: 40.526356 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.62
• LOG S: -4.82
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4