2-(ethylsulfanyl)-5-[1-(1,2-oxazol-3-ylmethyl)-4-phenyl-1H-imidazol-5-yl]pyrimidine

• ChemBase ID: 629963
• Molecular Formular: C19H17N5OS
• Molecular Mass: 363.43618
• Monoisotopic Mass: 363.11538119
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)SCC)Cc1nocc1
• Canonical SMILES: CCSc1ncc(cn1)c1n(cnc1c1ccccc1)Cc1nocc1
• InChI: InChI=1S/C19H17N5OS/c1-2-26-19-20-10-15(11-21-19)18-17(14-6-4-3-5-7-14)22-13-24(18)12-16-8-9-25-23-16/h3-11,13H,2,12H2,1H3
• InChIKey: KLCHIQJYRGPKTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)-5-[1-(1,2-oxazol-3-ylmethyl)-4-phenyl-1H-imidazol-5-yl]pyrimidine
• IUPAC Traditional name: 2-(ethylsulfanyl)-5-[3-(1,2-oxazol-3-ylmethyl)-5-phenylimidazol-4-yl]pyrimidine
• Synonyms: 2-(ethylthio)-5-[1-(isoxazol-3-ylmethyl)-4-phenyl-1H-imidazol-5-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3577855
• LogD (pH = 7.4): 3.4838347
• Log P: 3.4857671
• Molar Refractivity: 103.3868 cm^3
• Polarizability: 41.370167 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.69
• LOG S: -4.15
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 6