6-(2,4-dimethoxyphenyl)-2,4-dimethylpyridine-3-carbonitrile

• ChemBase ID: 401954
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: c1(nc(c(c(c1)C)C#N)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)c1cc(C)c(c(n1)C)C#N
• InChI: InChI=1S/C16H16N2O2/c1-10-7-15(18-11(2)14(10)9-17)13-6-5-12(19-3)8-16(13)20-4/h5-8H,1-4H3
• InChIKey: JHCZZOJDOCISPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,4-dimethoxyphenyl)-2,4-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 6-(2,4-dimethoxyphenyl)-2,4-dimethylpyridine-3-carbonitrile
• Synonyms: 6-(2,4-dimethoxyphenyl)-2,4-dimethylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9740543
• LogD (pH = 7.4): 2.9741926
• Log P: 2.9741943
• Molar Refractivity: 76.946 cm^3
• Polarizability: 30.790796 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.57
• LOG S: -3.62
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 3