(2S)-2-[5-(2-ethylpyrimidin-4-yl)-4-phenyl-1H-imidazol-1-yl]-2-phenylethan-1-ol

• ChemBase ID: 670651
• Molecular Formular: C23H22N4O
• Molecular Mass: 370.44698
• Monoisotopic Mass: 370.17936134
• SMILES: n1(c(c(nc1)c1ccccc1)c1nc(ncc1)CC)[C@@H](c1ccccc1)CO
• Canonical SMILES: CCc1nccc(n1)c1n(cnc1c1ccccc1)[C@@H](c1ccccc1)CO
• InChI: InChI=1S/C23H22N4O/c1-2-21-24-14-13-19(26-21)23-22(18-11-7-4-8-12-18)25-16-27(23)20(15-28)17-9-5-3-6-10-17/h3-14,16,20,28H,2,15H2,1H3/t20-/m1/s1
• InChIKey: FWFAVQYACLGORK-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[5-(2-ethylpyrimidin-4-yl)-4-phenyl-1H-imidazol-1-yl]-2-phenylethan-1-ol
• IUPAC Traditional name: (2S)-2-[5-(2-ethylpyrimidin-4-yl)-4-phenylimidazol-1-yl]-2-phenylethanol
• Synonyms: (2S)-2-[5-(2-ethylpyrimidin-4-yl)-4-phenyl-1H-imidazol-1-yl]-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.900961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2527194
• LogD (pH = 7.4): 4.311056
• Log P: 4.3118587
• Molar Refractivity: 109.8061 cm^3
• Polarizability: 44.776455 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.36
• LOG S: -5.62
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 6