N-butyl-3-({[2-(2-chlorophenyl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 502048
• Molecular Formular: C22H27ClN4O
• Molecular Mass: 398.92898
• Monoisotopic Mass: 398.18733918
• SMILES: c1(nc2n(c1CNCCc1c(Cl)cccc1)cccc2)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CNCCc1ccccc1Cl)cccc2)C
• InChI: InChI=1S/C22H27ClN4O/c1-3-4-14-26(2)22(28)21-19(27-15-8-7-11-20(27)25-21)16-24-13-12-17-9-5-6-10-18(17)23/h5-11,15,24H,3-4,12-14,16H2,1-2H3
• InChIKey: OBDPLKSQEKDGHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-({[2-(2-chlorophenyl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-butyl-3-({[2-(2-chlorophenyl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: N-butyl-3-({[2-(2-chlorophenyl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9376203
• LogD (pH = 7.4): 2.5375443
• Log P: 3.8628201
• Molar Refractivity: 115.6077 cm^3
• Polarizability: 43.76045 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.78
• LOG S: -4.75
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 7