6-fluoro-2-[({[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]quinolin-4-ol

• ChemBase ID: 655031
• Molecular Formular: C17H13FN6O2
• Molecular Mass: 352.3225232
• Monoisotopic Mass: 352.10840191
• SMILES: c1(nc(on1)CNCc1nc2c(c(c1)O)cc(cc2)F)c1ncccn1
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C17H13FN6O2/c18-10-2-3-13-12(6-10)14(25)7-11(22-13)8-19-9-15-23-17(24-26-15)16-20-4-1-5-21-16/h1-7,19H,8-9H2,(H,22,25)
• InChIKey: LCXAUTXWKLAQJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-[({[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-[({[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]quinolin-4-ol
• Synonyms: 6-fluoro-2-({[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.941381
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.2244945
• LogD (pH = 7.4): 2.5121827
• Log P: 2.5189292
• Molar Refractivity: 111.8084 cm^3
• Polarizability: 34.98857 Å^3
• Polar Surface Area: 109.85 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 8
• H Donor: 2
• Log P: 1.99
• LOG S: -2.46
• Polar Surface Area: 109.85 Å^2