N-[2-(ethanesulfonyl)ethyl]-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase ID: 519612
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: S(=O)(=O)(CCNC(=O)c1cc(nc2c1cccc2)c1ccncc1)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C19H19N3O3S/c1-2-26(24,25)12-11-21-19(23)16-13-18(14-7-9-20-10-8-14)22-17-6-4-3-5-15(16)17/h3-10,13H,2,11-12H2,1H3,(H,21,23)
• InChIKey: ADKSXGYDDLCQJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethanesulfonyl)ethyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(ethanesulfonyl)ethyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• Synonyms: N-[2-(ethylsulfonyl)ethyl]-2-(4-pyridinyl)-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.253737
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1907414
• LogD (pH = 7.4): 1.2090698
• Log P: 1.2093098
• Molar Refractivity: 99.2947 cm^3
• Polarizability: 41.376534 Å^3
• Polar Surface Area: 89.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -2.79
• Polar Surface Area: 89.02 Å^2
• Rotatable Bonds: 6