2-{2-[2-(propylsulfanyl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethan-1-ol

• ChemBase ID: 762249
• Molecular Formular: C12H16N4OS
• Molecular Mass: 264.34664
• Monoisotopic Mass: 264.10448215
• SMILES: c1(n(ccn1)CCO)c1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)c1nccn1CCO
• InChI: InChI=1S/C12H16N4OS/c1-2-7-18-12-14-8-10(9-15-12)11-13-3-4-16(11)5-6-17/h3-4,8-9,17H,2,5-7H2,1H3
• InChIKey: VKIOMLJLHLXBFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(propylsulfanyl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{2-[2-(propylsulfanyl)pyrimidin-5-yl]imidazol-1-yl}ethanol
• Synonyms: 2-{2-[2-(propylthio)pyrimidin-5-yl]-1H-imidazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1993821
• LogD (pH = 7.4): 1.5637674
• Log P: 1.5721653
• Molar Refractivity: 83.9944 cm^3
• Polarizability: 28.450575 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -2.32
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 6