2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[2-(pyrrolidine-1-sulfonyl)ethyl]acetamide

• ChemBase ID: 436214
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Cc1n2c(nc1)c(ccc2)C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H22N4O3S/c1-13-5-4-9-20-14(12-18-16(13)20)11-15(21)17-6-10-24(22,23)19-7-2-3-8-19/h4-5,9,12H,2-3,6-8,10-11H2,1H3,(H,17,21)
• InChIKey: KHMXGZXMDLVPRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[2-(pyrrolidine-1-sulfonyl)ethyl]acetamide
• IUPAC Traditional name: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[2-(pyrrolidine-1-sulfonyl)ethyl]acetamide
• Synonyms: 2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.196489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2482902
• LogD (pH = 7.4): -0.5052873
• Log P: -0.45398197
• Molar Refractivity: 92.4377 cm^3
• Polarizability: 35.620617 Å^3
• Polar Surface Area: 83.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -2.62
• Polar Surface Area: 83.78 Å^2
• Rotatable Bonds: 5