3-(5-chloro-2-methoxypyridin-4-yl)-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 713747
• Molecular Formular: C13H13ClN2O2
• Molecular Mass: 264.70752
• Monoisotopic Mass: 264.06655535
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)c1c(cnc(c1)OC)Cl
• Canonical SMILES: COc1ncc(c(c1)c1cc(C)c([nH]c1=O)C)Cl
• InChI: InChI=1S/C13H13ClN2O2/c1-7-4-10(13(17)16-8(7)2)9-5-12(18-3)15-6-11(9)14/h4-6H,1-3H3,(H,16,17)
• InChIKey: OQDXPIWPJATJBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-2-methoxypyridin-4-yl)-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-(5-chloro-2-methoxypyridin-4-yl)-5,6-dimethyl-1H-pyridin-2-one
• Synonyms: 5'-chloro-2'-methoxy-5,6-dimethyl-3,4'-bipyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.656294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.953539
• LogD (pH = 7.4): 1.9535208
• Log P: 1.9535422
• Molar Refractivity: 72.0231 cm^3
• Polarizability: 26.813435 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -3.42
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2