N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyridine-3-carboxamide

• ChemBase ID: 839145
• Molecular Formular: C22H19N5O
• Molecular Mass: 369.41916
• Monoisotopic Mass: 369.15896025
• SMILES: c1(c(nc([nH]1)CNC(=O)c1cnccc1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C22H19N5O/c1-15-7-9-16(10-8-15)20-21(18-6-2-3-12-24-18)27-19(26-20)14-25-22(28)17-5-4-11-23-13-17/h2-13H,14H2,1H3,(H,25,28)(H,26,27)
• InChIKey: YIPHRKJMBKILRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyridine-3-carboxamide
• Synonyms: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.083647
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7582018
• LogD (pH = 7.4): 2.790458
• Log P: 2.7909608
• Molar Refractivity: 107.0608 cm^3
• Polarizability: 43.334244 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.6
• LOG S: -4.97
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5