5-chloro-4-[5-(methanesulfonylmethyl)pyridin-2-yl]-2-methoxypyridine

• ChemBase ID: 741382
• Molecular Formular: C13H13ClN2O3S
• Molecular Mass: 312.77192
• Monoisotopic Mass: 312.03354097
• SMILES: S(=O)(=O)(Cc1cnc(c2c(cnc(c2)OC)Cl)cc1)C
• Canonical SMILES: COc1ncc(c(c1)c1ccc(cn1)CS(=O)(=O)C)Cl
• InChI: InChI=1S/C13H13ClN2O3S/c1-19-13-5-10(11(14)7-16-13)12-4-3-9(6-15-12)8-20(2,17)18/h3-7H,8H2,1-2H3
• InChIKey: KYTCGWXLCFHWMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-[5-(methanesulfonylmethyl)pyridin-2-yl]-2-methoxypyridine
• IUPAC Traditional name: 5-chloro-4-[5-(methanesulfonylmethyl)pyridin-2-yl]-2-methoxypyridine
• Synonyms: 5'-chloro-2'-methoxy-5-[(methylsulfonyl)methyl]-2,4'-bipyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.880358
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2121023
• LogD (pH = 7.4): 1.2142252
• Log P: 1.2142524
• Molar Refractivity: 77.0945 cm^3
• Polarizability: 31.76357 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.98
• LOG S: -2.32
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 4