5-chloro-4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-2-methoxypyridine

• ChemBase ID: 711948
• Molecular Formular: C15H13ClN4O
• Molecular Mass: 300.74292
• Monoisotopic Mass: 300.07778874
• SMILES: c1(c2ncc(Cn3cncc3)cc2)c(cnc(c1)OC)Cl
• Canonical SMILES: COc1ncc(c(c1)c1ccc(cn1)Cn1cncc1)Cl
• InChI: InChI=1S/C15H13ClN4O/c1-21-15-6-12(13(16)8-19-15)14-3-2-11(7-18-14)9-20-5-4-17-10-20/h2-8,10H,9H2,1H3
• InChIKey: GLUFDYCYXDQCLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-2-methoxypyridine
• IUPAC Traditional name: 5-chloro-4-[5-(imidazol-1-ylmethyl)pyridin-2-yl]-2-methoxypyridine
• Synonyms: 5'-chloro-5-(1H-imidazol-1-ylmethyl)-2'-methoxy-2,4'-bipyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.907962
• LogD (pH = 7.4): 2.3779054
• Log P: 2.4414868
• Molar Refractivity: 80.554 cm^3
• Polarizability: 32.05745 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.75
• LOG S: -2.89
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4