2-methoxy-5-(1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-imidazol-2-yl)pyrimidine

• ChemBase ID: 337623
• Molecular Formular: C12H14N8OS
• Molecular Mass: 318.35756
• Monoisotopic Mass: 318.10112811
• SMILES: c1(n(nnn1)C)SCCn1c(c2cnc(nc2)OC)ncc1
• Canonical SMILES: COc1ncc(cn1)c1nccn1CCSc1nnnn1C
• InChI: InChI=1S/C12H14N8OS/c1-19-12(16-17-18-19)22-6-5-20-4-3-13-10(20)9-7-14-11(21-2)15-8-9/h3-4,7-8H,5-6H2,1-2H3
• InChIKey: ARJKTDYQIRVGHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-imidazol-2-yl)pyrimidine
• IUPAC Traditional name: 2-methoxy-5-(1-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}imidazol-2-yl)pyrimidine
• Synonyms: 2-methoxy-5-(1-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1H-imidazol-2-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• Log P: 0.93479496
• Molar Refractivity: 106.0856 cm^3
• Polarizability: 31.316574 Å^3
• Polar Surface Area: 96.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.5403005
• LogD (pH = 7.4): 0.9255428

供应商提供(Chembridge)

• Log P: 0.38
• LOG S: -1.85
• Polar Surface Area: 96.43 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 0