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

• ChemBase ID: 576980
• Molecular Formular: C14H17N7S
• Molecular Mass: 315.39668
• Monoisotopic Mass: 315.12661458
• SMILES: c1(n(ccn1)CCSc1[nH]nnc1)c1cnc(nc1)C(C)C
• Canonical SMILES: CC(c1ncc(cn1)c1nccn1CCSc1cnn[nH]1)C
• InChI: InChI=1S/C14H17N7S/c1-10(2)13-16-7-11(8-17-13)14-15-3-4-21(14)5-6-22-12-9-18-20-19-12/h3-4,7-10H,5-6H2,1-2H3,(H,18,19,20)
• InChIKey: BQCXELMQVYZDBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5687933
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4415914
• LogD (pH = 7.4): 1.6135857
• Log P: 1.7176569
• Molar Refractivity: 97.85 cm^3
• Polarizability: 33.26619 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.15
• LOG S: -2.48
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6