4-hydroxy-3-{2-[4-(pyrimidin-2-yloxy)phenyl]-1H-imidazol-1-yl}benzonitrile

• ChemBase ID: 484886
• Molecular Formular: C20H13N5O2
• Molecular Mass: 355.34952
• Monoisotopic Mass: 355.10692468
• SMILES: n1(c(ncc1)c1ccc(Oc2ncccn2)cc1)c1c(ccc(C#N)c1)O
• Canonical SMILES: N#Cc1ccc(c(c1)n1ccnc1c1ccc(cc1)Oc1ncccn1)O
• InChI: InChI=1S/C20H13N5O2/c21-13-14-2-7-18(26)17(12-14)25-11-10-22-19(25)15-3-5-16(6-4-15)27-20-23-8-1-9-24-20/h1-12,26H
• InChIKey: QWLFYNLJXNLDLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-{2-[4-(pyrimidin-2-yloxy)phenyl]-1H-imidazol-1-yl}benzonitrile
• IUPAC Traditional name: 4-hydroxy-3-{2-[4-(pyrimidin-2-yloxy)phenyl]imidazol-1-yl}benzonitrile
• Synonyms: 4-hydroxy-3-{2-[4-(pyrimidin-2-yloxy)phenyl]-1H-imidazol-1-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.959895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1321347
• LogD (pH = 7.4): 3.4506576
• Log P: 3.5692742
• Molar Refractivity: 119.6616 cm^3
• Polarizability: 38.662373 Å^3
• Polar Surface Area: 96.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.77
• LOG S: -4.7
• Polar Surface Area: 96.85 Å^2
• Rotatable Bonds: 4