5-{1-[(5-ethylpyridin-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-2-methoxypyrimidine

• ChemBase ID: 681758
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)OC)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)Cn1cnc(c1c1cnc(nc1)OC)c1ccccc1
• InChI: InChI=1S/C22H21N5O/c1-3-16-9-10-19(23-11-16)14-27-15-26-20(17-7-5-4-6-8-17)21(27)18-12-24-22(28-2)25-13-18/h4-13,15H,3,14H2,1-2H3
• InChIKey: CUXRJDLQFUVFKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(5-ethylpyridin-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-2-methoxypyrimidine
• IUPAC Traditional name: 5-{3-[(5-ethylpyridin-2-yl)methyl]-5-phenylimidazol-4-yl}-2-methoxypyrimidine
• Synonyms: 5-{1-[(5-ethylpyridin-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-2-methoxypyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 3.45
• LOG S: -3.56

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.48603
• LogD (pH = 7.4): 3.8170702
• Log P: 3.822621
• Molar Refractivity: 108.3366 cm^3
• Polarizability: 43.904015 Å^3
• Polar Surface Area: 65.72 Å^2