5-[5-(methanesulfonylmethyl)pyridin-2-yl]-2-methylquinoline

• ChemBase ID: 574176
• Molecular Formular: C17H16N2O2S
• Molecular Mass: 312.38614
• Monoisotopic Mass: 312.09324876
• SMILES: S(=O)(=O)(Cc1cnc(c2c3c(nc(cc3)C)ccc2)cc1)C
• Canonical SMILES: Cc1ccc2c(n1)cccc2c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C17H16N2O2S/c1-12-6-8-15-14(4-3-5-17(15)19-12)16-9-7-13(10-18-16)11-22(2,20)21/h3-10H,11H2,1-2H3
• InChIKey: YIGVXOAAVUWXDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(methanesulfonylmethyl)pyridin-2-yl]-2-methylquinoline
• IUPAC Traditional name: 5-[5-(methanesulfonylmethyl)pyridin-2-yl]-2-methylquinoline
• Synonyms: 2-methyl-5-{5-[(methylsulfonyl)methyl]pyridin-2-yl}quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.948298
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5747
• LogD (pH = 7.4): 1.6786379
• Log P: 1.6801187
• Molar Refractivity: 86.1827 cm^3
• Polarizability: 36.65861 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.43
• LOG S: -2.7
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3