2-(furan-2-yl)-5-{1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase ID: 324343
• Molecular Formular: C15H13N7OS
• Molecular Mass: 339.37502
• Monoisotopic Mass: 339.09022907
• SMILES: c1(n(ccn1)CCSc1[nH]nnc1)c1cnc(nc1)c1occc1
• Canonical SMILES: c1coc(c1)c1ncc(cn1)c1nccn1CCSc1cnn[nH]1
• InChI: InChI=1S/C15H13N7OS/c1-2-12(23-6-1)14-17-8-11(9-18-14)15-16-3-4-22(15)5-7-24-13-10-19-21-20-13/h1-4,6,8-10H,5,7H2,(H,19,20,21)
• InChIKey: RLQUABBFQQVTNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-5-{1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC Traditional name: 2-(furan-2-yl)-5-{1-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]imidazol-2-yl}pyrimidine
• Synonyms: 2-(2-furyl)-5-{1-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-imidazol-2-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5682974
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.17282
• LogD (pH = 7.4): 1.3275572
• Log P: 1.4325818
• Molar Refractivity: 111.8262 cm^3
• Polarizability: 34.982204 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.89
• LOG S: -2.44
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 6