2-ethyl-5-{4-phenyl-1-[3-(pyridin-3-yloxy)propyl]-1H-imidazol-5-yl}pyrimidine

• ChemBase ID: 776947
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: n1c(c(n(c1)CCCOc1cnccc1)c1cnc(nc1)CC)c1ccccc1
• Canonical SMILES: CCc1ncc(cn1)c1n(CCCOc2cccnc2)cnc1c1ccccc1
• InChI: InChI=1S/C23H23N5O/c1-2-21-25-14-19(15-26-21)23-22(18-8-4-3-5-9-18)27-17-28(23)12-7-13-29-20-10-6-11-24-16-20/h3-6,8-11,14-17H,2,7,12-13H2,1H3
• InChIKey: CFWPFVWOUHIFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-{4-phenyl-1-[3-(pyridin-3-yloxy)propyl]-1H-imidazol-5-yl}pyrimidine
• IUPAC Traditional name: 2-ethyl-5-{5-phenyl-3-[3-(pyridin-3-yloxy)propyl]imidazol-4-yl}pyrimidine
• Synonyms: 2-ethyl-5-{4-phenyl-1-[3-(pyridin-3-yloxy)propyl]-1H-imidazol-5-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0487285
• LogD (pH = 7.4): 3.2648058
• Log P: 3.2680712
• Molar Refractivity: 112.8637 cm^3
• Polarizability: 45.74451 Å^3
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.39
• LOG S: -4.91
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 8