8-fluoro-2-[({3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}amino)methyl]quinolin-4-ol

• ChemBase ID: 845349
• Molecular Formular: C16H17FN4OS2
• Molecular Mass: 364.4607832
• Monoisotopic Mass: 364.0827814
• SMILES: s1c(nnc1C)SCCCNCc1nc2c(c(c1)O)cccc2F
• Canonical SMILES: Cc1nnc(s1)SCCCNCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H17FN4OS2/c1-10-20-21-16(24-10)23-7-3-6-18-9-11-8-14(22)12-4-2-5-13(17)15(12)19-11/h2,4-5,8,18H,3,6-7,9H2,1H3,(H,19,22)
• InChIKey: PQCGVXQMKKTTHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-[({3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}amino)methyl]quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-[({3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}amino)methyl]quinolin-4-ol
• Synonyms: 8-fluoro-2-[({3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}amino)methyl]quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.117208
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.026235057
• LogD (pH = 7.4): 1.7391341
• Log P: 2.5783384
• Molar Refractivity: 95.9101 cm^3
• Polarizability: 37.45523 Å^3
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.55
• LOG S: -3.88
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 7