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

• ChemBase ID: 498123
• Molecular Formular: C21H17N5O2
• Molecular Mass: 371.39198
• Monoisotopic Mass: 371.13822481
• SMILES: n1(c(ncc1)c1ccc(Oc2ncccn2)cc1)c1c(c(C(=O)N)ccc1)C
• Canonical SMILES: NC(=O)c1cccc(c1C)n1ccnc1c1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C21H17N5O2/c1-14-17(19(22)27)4-2-5-18(14)26-13-12-23-20(26)15-6-8-16(9-7-15)28-21-24-10-3-11-25-21/h2-13H,1H3,(H2,22,27)
• InChIKey: BAONFMJDWJNADQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.128196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9368298
• LogD (pH = 7.4): 3.3693502
• Log P: 3.380805
• Molar Refractivity: 126.0787 cm^3
• Polarizability: 40.820515 Å^3
• Polar Surface Area: 95.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.37
• LOG S: -4.79
• Polar Surface Area: 95.92 Å^2
• Rotatable Bonds: 5