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

• ChemBase ID: 721335
• Molecular Formular: C22H20N6O
• Molecular Mass: 384.4338
• Monoisotopic Mass: 384.16985929
• SMILES: c1(c(nc([nH]1)CNC(=O)c1cc(N)ccn1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)c1nccc(c1)N
• InChI: InChI=1S/C22H20N6O/c1-14-5-7-15(8-6-14)20-21(17-4-2-3-10-24-17)28-19(27-20)13-26-22(29)18-12-16(23)9-11-25-18/h2-12H,13H2,1H3,(H2,23,25)(H,26,29)(H,27,28)
• InChIKey: CFOCEVUSNDCJDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.08444
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2197626
• LogD (pH = 7.4): 2.3460093
• Log P: 2.3478851
• Molar Refractivity: 111.3892 cm^3
• Polarizability: 44.455345 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.23
• LOG S: -4.76
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5