4-[1-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-2-(propan-2-yl)pyrimidine

• ChemBase ID: 822292
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(n(cnc1c1ccccc1)CC1OCCC1)c1nc(ncc1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)c1n(cnc1c1ccccc1)CC1CCCO1)C
• InChI: InChI=1S/C21H24N4O/c1-15(2)21-22-11-10-18(24-21)20-19(16-7-4-3-5-8-16)23-14-25(20)13-17-9-6-12-26-17/h3-5,7-8,10-11,14-15,17H,6,9,12-13H2,1-2H3
• InChIKey: VGYDKOMJKSFZOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 2-isopropyl-4-[3-(oxolan-2-ylmethyl)-5-phenylimidazol-4-yl]pyrimidine
• Synonyms: 2-isopropyl-4-[4-phenyl-1-(tetrahydrofuran-2-ylmethyl)-1H-imidazol-5-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0036573
• LogD (pH = 7.4): 4.069713
• Log P: 4.070632
• Molar Refractivity: 102.0602 cm^3
• Polarizability: 41.86024 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.49
• LOG S: -4.72
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5