(4-{[5-(2-ethylpyrimidin-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}oxan-4-yl)methanol

• ChemBase ID: 543393
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(n(cnc1c1ccccc1)CC1(CO)CCOCC1)c1nc(ncc1)CC
• Canonical SMILES: OCC1(CCOCC1)Cn1cnc(c1c1ccnc(n1)CC)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-2-19-23-11-8-18(25-19)21-20(17-6-4-3-5-7-17)24-16-26(21)14-22(15-27)9-12-28-13-10-22/h3-8,11,16,27H,2,9-10,12-15H2,1H3
• InChIKey: VATCYNVAHAZLCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[5-(2-ethylpyrimidin-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}oxan-4-yl)methanol
• IUPAC Traditional name: (4-{[5-(2-ethylpyrimidin-4-yl)-4-phenylimidazol-1-yl]methyl}oxan-4-yl)methanol
• Synonyms: (4-{[5-(2-ethylpyrimidin-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}tetrahydro-2H-pyran-4-yl)methanol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.7323291
• Log P: 2.7332816
• Molar Refractivity: 108.6973 cm^3
• Polarizability: 44.28667 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.053743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6640499

供应商提供(Chembridge)

• Log P: 2.75
• LOG S: -4.31
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1