N-butyl-3-({[2-(4-fluorophenyl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 518586
• Molecular Formular: C22H27FN4O
• Molecular Mass: 382.4743832
• Monoisotopic Mass: 382.21688972
• SMILES: c1(nc2n(c1CNCCc1ccc(F)cc1)cccc2)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CNCCc1ccc(cc1)F)cccc2)C
• InChI: InChI=1S/C22H27FN4O/c1-3-4-14-26(2)22(28)21-19(27-15-6-5-7-20(27)25-21)16-24-13-12-17-8-10-18(23)11-9-17/h5-11,15,24H,3-4,12-14,16H2,1-2H3
• InChIKey: ZEMSFBHHOTWIJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-({[2-(4-fluorophenyl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-butyl-3-({[2-(4-fluorophenyl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: N-butyl-3-({[2-(4-fluorophenyl)ethyl]amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43303213
• LogD (pH = 7.4): 1.9933091
• Log P: 3.4014773
• Molar Refractivity: 111.0193 cm^3
• Polarizability: 41.55024 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: 3.21
• LOG S: -4.56
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 7