2-(4-methylpyrimidin-2-yl)benzonitrile

• ChemBase ID: 604847
• Molecular Formular: C12H9N3
• Molecular Mass: 195.21996
• Monoisotopic Mass: 195.0796473
• SMILES: c1(nc(ccn1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1nccc(n1)C
• InChI: InChI=1S/C12H9N3/c1-9-6-7-14-12(15-9)11-5-3-2-4-10(11)8-13/h2-7H,1H3
• InChIKey: MKVGDFCJUKPKMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpyrimidin-2-yl)benzonitrile
• IUPAC Traditional name: 2-(4-methylpyrimidin-2-yl)benzonitrile
• Synonyms: 2-(4-methylpyrimidin-2-yl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4523933
• LogD (pH = 7.4): 2.4524033
• Log P: 2.4524033
• Molar Refractivity: 68.4465 cm^3
• Polarizability: 22.431898 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: 1.74
• LOG S: -2.37
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1