2-(ethylsulfanyl)-5-{1-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase ID: 549671
• Molecular Formular: C17H15N7S
• Molecular Mass: 349.4129
• Monoisotopic Mass: 349.11096452
• SMILES: c1(n(c2cc(n3cnnc3)ccc2)ccn1)c1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)c1nccn1c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C17H15N7S/c1-2-25-17-19-9-13(10-20-17)16-18-6-7-24(16)15-5-3-4-14(8-15)23-11-21-22-12-23/h3-12H,2H2,1H3
• InChIKey: ZBBODUGJBMXHAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)-5-{1-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC Traditional name: 2-(ethylsulfanyl)-5-{1-[3-(1,2,4-triazol-4-yl)phenyl]imidazol-2-yl}pyrimidine
• Synonyms: 2-(ethylthio)-5-{1-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-imidazol-2-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9663572
• LogD (pH = 7.4): 2.196262
• Log P: 2.200416
• Molar Refractivity: 131.4396 cm^3
• Polarizability: 38.87148 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.39
• LOG S: -4.64
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5