5-(2-ethoxypyridin-3-yl)-2-methoxy-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 346088
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c1(c(c(c(nc1OC)C)c1c(nccc1)OCC)C)C#N
• Canonical SMILES: CCOc1ncccc1c1c(C)nc(c(c1C)C#N)OC
• InChI: InChI=1S/C16H17N3O2/c1-5-21-15-12(7-6-8-18-15)14-10(2)13(9-17)16(20-4)19-11(14)3/h6-8H,5H2,1-4H3
• InChIKey: WHVNADJLEMGVQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-ethoxypyridin-3-yl)-2-methoxy-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 5-(2-ethoxypyridin-3-yl)-2-methoxy-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2'-ethoxy-6-methoxy-2,4-dimethyl-3,3'-bipyridine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9158442
• LogD (pH = 7.4): 2.9163876
• Log P: 2.9163945
• Molar Refractivity: 80.5367 cm^3
• Polarizability: 31.732283 Å^3
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.4
• LOG S: -5.29
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 4