N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase ID: 751193
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCC1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23N5O/c28-22(17-9-10-20-23-11-12-27(20)14-17)24-13-15-5-7-16(8-6-15)21-25-18-3-1-2-4-19(18)26-21/h1-4,9-12,14-16H,5-8,13H2,(H,24,28)(H,25,26)
• InChIKey: UDSVENFUXVUALQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC Traditional name: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• Synonyms: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}imidazo[1,2-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 42.119267 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.398298
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.553982
• LogD (pH = 7.4): 2.734439
• Log P: 2.776808
• Molar Refractivity: 108.6619 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 2.88
• LOG S: -5.49