2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)acetamide

• ChemBase ID: 636130
• Molecular Formular: C20H23N3OS
• Molecular Mass: 353.48112
• Monoisotopic Mass: 353.15618337
• SMILES: c12n(c(cn1)CC(=O)NCCSCc1c(C)cccc1)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCCSCc1ccccc1C
• InChI: InChI=1S/C20H23N3OS/c1-15-6-3-4-8-17(15)14-25-11-9-21-19(24)12-18-13-22-20-16(2)7-5-10-23(18)20/h3-8,10,13H,9,11-12,14H2,1-2H3,(H,21,24)
• InChIKey: PWZPJQFHUOYPRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)acetamide
• IUPAC Traditional name: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)acetamide
• Synonyms: N-{2-[(2-methylbenzyl)thio]ethyl}-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.706823
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.379631
• LogD (pH = 7.4): 3.1226342
• Log P: 3.1739395
• Molar Refractivity: 105.7105 cm^3
• Polarizability: 39.88899 Å^3
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.75
• LOG S: -4.13
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 7