2-methyl-4-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]phenyl}pyrimidine

• ChemBase ID: 415248
• Molecular Formular: C17H18N4
• Molecular Mass: 278.35162
• Monoisotopic Mass: 278.1531466
• SMILES: n1(c(ncc1)C(C)C)c1cc(c2nc(ncc2)C)ccc1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)n1ccnc1C(C)C
• InChI: InChI=1S/C17H18N4/c1-12(2)17-19-9-10-21(17)15-6-4-5-14(11-15)16-7-8-18-13(3)20-16/h4-12H,1-3H3
• InChIKey: AMQIGKNWDSNJBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]phenyl}pyrimidine
• IUPAC Traditional name: 4-[3-(2-isopropylimidazol-1-yl)phenyl]-2-methylpyrimidine
• Synonyms: 4-[3-(2-isopropyl-1H-imidazol-1-yl)phenyl]-2-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.780373
• LogD (pH = 7.4): 3.6400905
• Log P: 3.7236614
• Molar Refractivity: 93.7014 cm^3
• Polarizability: 33.863735 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -3.58
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3