N-{[6-(5-chloro-2-methoxypyridin-4-yl)pyridin-3-yl]methyl}acetamide

• ChemBase ID: 340075
• Molecular Formular: C14H14ClN3O2
• Molecular Mass: 291.73286
• Monoisotopic Mass: 291.07745438
• SMILES: c1(c2ncc(CNC(=O)C)cc2)c(cnc(c1)OC)Cl
• Canonical SMILES: COc1ncc(c(c1)c1ccc(cn1)CNC(=O)C)Cl
• InChI: InChI=1S/C14H14ClN3O2/c1-9(19)16-6-10-3-4-13(17-7-10)11-5-14(20-2)18-8-12(11)15/h3-5,7-8H,6H2,1-2H3,(H,16,19)
• InChIKey: MZGHRWIUPWRJBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(5-chloro-2-methoxypyridin-4-yl)pyridin-3-yl]methyl}acetamide
• IUPAC Traditional name: N-{[6-(5-chloro-2-methoxypyridin-4-yl)pyridin-3-yl]methyl}acetamide
• Synonyms: N-[(5'-chloro-2'-methoxy-2,4'-bipyridin-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.18547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5541772
• LogD (pH = 7.4): 1.5563942
• Log P: 1.5564226
• Molar Refractivity: 76.0071 cm^3
• Polarizability: 30.623556 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -2.21
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4