2-(butylsulfanyl)-5-(1H-imidazol-2-yl)pyrimidine

• ChemBase ID: 639303
• Molecular Formular: C11H14N4S
• Molecular Mass: 234.32066
• Monoisotopic Mass: 234.09391747
• SMILES: c1(c2cnc(nc2)SCCCC)ncc[nH]1
• Canonical SMILES: CCCCSc1ncc(cn1)c1ncc[nH]1
• InChI: InChI=1S/C11H14N4S/c1-2-3-6-16-11-14-7-9(8-15-11)10-12-4-5-13-10/h4-5,7-8H,2-3,6H2,1H3,(H,12,13)
• InChIKey: RIFRRINYVORYSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)-5-(1H-imidazol-2-yl)pyrimidine
• IUPAC Traditional name: 2-(butylsulfanyl)-5-(1H-imidazol-2-yl)pyrimidine
• Synonyms: 2-(butylthio)-5-(1H-imidazol-2-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.145552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0180984
• LogD (pH = 7.4): 2.470635
• Log P: 2.4831598
• Molar Refractivity: 77.4064 cm^3
• Polarizability: 26.070066 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -3.31
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5