3-{2-[2-(ethylsulfanyl)pyrimidin-5-yl]-1H-imidazol-1-yl}-4-fluorobenzoic acid

• ChemBase ID: 852694
• Molecular Formular: C16H13FN4O2S
• Molecular Mass: 344.3634232
• Monoisotopic Mass: 344.0743249
• SMILES: n1(c(c2cnc(nc2)SCC)ncc1)c1cc(C(=O)O)ccc1F
• Canonical SMILES: CCSc1ncc(cn1)c1nccn1c1cc(ccc1F)C(=O)O
• InChI: InChI=1S/C16H13FN4O2S/c1-2-24-16-19-8-11(9-20-16)14-18-5-6-21(14)13-7-10(15(22)23)3-4-12(13)17/h3-9H,2H2,1H3,(H,22,23)
• InChIKey: KDEWRFMFGRNPNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(ethylsulfanyl)pyrimidin-5-yl]-1H-imidazol-1-yl}-4-fluorobenzoic acid
• IUPAC Traditional name: 3-{2-[2-(ethylsulfanyl)pyrimidin-5-yl]imidazol-1-yl}-4-fluorobenzoic acid
• Synonyms: 3-{2-[2-(ethylthio)pyrimidin-5-yl]-1H-imidazol-1-yl}-4-fluorobenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0903997
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8482276
• LogD (pH = 7.4): 0.31036878
• Log P: 2.0498605
• Molar Refractivity: 110.7476 cm^3
• Polarizability: 34.66956 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.14
• LOG S: -5.25
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5