2-(4,6-dimethylpyrimidin-2-yl)benzonitrile

• ChemBase ID: 846991
• Molecular Formular: C13H11N3
• Molecular Mass: 209.24654
• Monoisotopic Mass: 209.09529737
• SMILES: c1(nc(cc(n1)C)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1nc(C)cc(n1)C
• InChI: InChI=1S/C13H11N3/c1-9-7-10(2)16-13(15-9)12-6-4-3-5-11(12)8-14/h3-7H,1-2H3
• InChIKey: CPEXQIVTVLOUMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,6-dimethylpyrimidin-2-yl)benzonitrile
• IUPAC Traditional name: 2-(4,6-dimethylpyrimidin-2-yl)benzonitrile
• Synonyms: 2-(4,6-dimethylpyrimidin-2-yl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6530647
• LogD (pH = 7.4): 2.6531303
• Log P: 2.6531312
• Molar Refractivity: 73.038 cm^3
• Polarizability: 24.19697 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.23
• LOG S: -2.9
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1