3-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]benzonitrile

• ChemBase ID: 626175
• Molecular Formular: C15H15N3
• Molecular Mass: 237.2997
• Monoisotopic Mass: 237.1265975
• SMILES: n1c(cc(nc1C)C(C)C)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1nc(C)nc(c1)C(C)C
• InChI: InChI=1S/C15H15N3/c1-10(2)14-8-15(18-11(3)17-14)13-6-4-5-12(7-13)9-16/h4-8,10H,1-3H3
• InChIKey: LFMKAWJQBHTEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]benzonitrile
• IUPAC Traditional name: 3-(6-isopropyl-2-methylpyrimidin-4-yl)benzonitrile
• Synonyms: 3-(6-isopropyl-2-methylpyrimidin-4-yl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8349857
• LogD (pH = 7.4): 3.8387148
• Log P: 3.8387628
• Molar Refractivity: 71.6254 cm^3
• Polarizability: 28.584614 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: 3.27
• LOG S: -3.99
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2