3-(3-hydroxy-3-methylbutyl)-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)benzamide

• ChemBase ID: 371507
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: n12c(nc(c1)CNC(=O)c1cc(CCC(O)(C)C)ccc1)cccc2C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1cn2c(n1)cccc2C
• InChI: InChI=1S/C21H25N3O2/c1-15-6-4-9-19-23-18(14-24(15)19)13-22-20(25)17-8-5-7-16(12-17)10-11-21(2,3)26/h4-9,12,14,26H,10-11,13H2,1-3H3,(H,22,25)
• InChIKey: QQEKGWSYRLHLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.748558
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.935537
• LogD (pH = 7.4): 2.486732
• Log P: 2.502404
• Molar Refractivity: 104.3805 cm^3
• Polarizability: 39.062454 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.9
• LOG S: -4.24
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 6