2-methyl-2-[4-(trimethylpyrimidin-4-yl)phenyl]propanenitrile

• ChemBase ID: 651128
• Molecular Formular: C17H19N3
• Molecular Mass: 265.35286
• Monoisotopic Mass: 265.15789762
• SMILES: c1(c(c(nc(n1)C)C)C)c1ccc(C(C#N)(C)C)cc1
• Canonical SMILES: N#CC(c1ccc(cc1)c1nc(C)nc(c1C)C)(C)C
• InChI: InChI=1S/C17H19N3/c1-11-12(2)19-13(3)20-16(11)14-6-8-15(9-7-14)17(4,5)10-18/h6-9H,1-5H3
• InChIKey: DCMCGTIQQJWRFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[4-(trimethylpyrimidin-4-yl)phenyl]propanenitrile
• IUPAC Traditional name: 2-methyl-2-[4-(trimethylpyrimidin-4-yl)phenyl]propanenitrile
• Synonyms: 2-methyl-2-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]propanenitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0507016
• LogD (pH = 7.4): 4.0561547
• Log P: 4.056225
• Molar Refractivity: 81.106 cm^3
• Polarizability: 32.038177 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.71
• LOG S: -3.71
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2