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

• ChemBase ID: 380323
• Molecular Formular: C24H25N5O
• Molecular Mass: 399.4882
• Monoisotopic Mass: 399.20591045
• SMILES: n1c(c(n(c1)CCCc1ccncc1)c1cnc(nc1)CCOC)c1ccccc1
• Canonical SMILES: COCCc1ncc(cn1)c1n(CCCc2ccncc2)cnc1c1ccccc1
• InChI: InChI=1S/C24H25N5O/c1-30-15-11-22-26-16-21(17-27-22)24-23(20-7-3-2-4-8-20)28-18-29(24)14-5-6-19-9-12-25-13-10-19/h2-4,7-10,12-13,16-18H,5-6,11,14-15H2,1H3
• InChIKey: HVQNEKSLMDVIMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8281589
• LogD (pH = 7.4): 3.318877
• Log P: 3.3289926
• Molar Refractivity: 117.9406 cm^3
• Polarizability: 47.523937 Å^3
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.96
• LOG S: -2.48
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 9