methyl 3-({imidazo[1,2-a]pyridin-2-ylformamido}methyl)-5-(thiophene-2-sulfonamido)benzoate

• ChemBase ID: 542182
• Molecular Formular: C21H18N4O5S2
• Molecular Mass: 470.52142
• Monoisotopic Mass: 470.0718617
• SMILES: S(=O)(=O)(c1sccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1nc2n(c1)cccc2
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2nc3n(c2)cccc3)cc(c1)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C21H18N4O5S2/c1-30-21(27)15-9-14(10-16(11-15)24-32(28,29)19-6-4-8-31-19)12-22-20(26)17-13-25-7-3-2-5-18(25)23-17/h2-11,13,24H,12H2,1H3,(H,22,26)
• InChIKey: ZJCWQWBBFMLGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({imidazo[1,2-a]pyridin-2-ylformamido}methyl)-5-(thiophene-2-sulfonamido)benzoate
• IUPAC Traditional name: methyl 3-({imidazo[1,2-a]pyridin-2-ylformamido}methyl)-5-(thiophene-2-sulfonamido)benzoate
• Synonyms: methyl 3-{[(imidazo[1,2-a]pyridin-2-ylcarbonyl)amino]methyl}-5-[(2-thienylsulfonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.179703
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3048375
• LogD (pH = 7.4): 1.5972158
• Log P: 2.3817694
• Molar Refractivity: 119.2753 cm^3
• Polarizability: 45.63572 Å^3
• Polar Surface Area: 118.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.48
• LOG S: -5.08
• Polar Surface Area: 118.87 Å^2
• Rotatable Bonds: 6