2-[2-(dimethylamino)phenyl]-5,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 628334
• Molecular Formular: C16H17N3
• Molecular Mass: 251.32628
• Monoisotopic Mass: 251.14224756
• SMILES: c1(nc(c(cc1C#N)C)C)c1c(N(C)C)cccc1
• Canonical SMILES: N#Cc1cc(C)c(nc1c1ccccc1N(C)C)C
• InChI: InChI=1S/C16H17N3/c1-11-9-13(10-17)16(18-12(11)2)14-7-5-6-8-15(14)19(3)4/h5-9H,1-4H3
• InChIKey: YJLFSHWJOFPZPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)phenyl]-5,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-[2-(dimethylamino)phenyl]-5,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-[2-(dimethylamino)phenyl]-5,6-dimethylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3851233
• LogD (pH = 7.4): 3.3974216
• Log P: 3.3975806
• Molar Refractivity: 78.4482 cm^3
• Polarizability: 30.634722 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.26
• LOG S: -4.08
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 2