6-fluoro-2-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 343003
• Molecular Formular: C17H17FN4O2
• Molecular Mass: 328.3408832
• Monoisotopic Mass: 328.13355402
• SMILES: c12c(nc(cc1O)CNCCc1nc(nc(c1)O)C)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C17H17FN4O2/c1-10-20-12(8-17(24)21-10)4-5-19-9-13-7-16(23)14-6-11(18)2-3-15(14)22-13/h2-3,6-8,19H,4-5,9H2,1H3,(H,22,23)(H,20,21,24)
• InChIKey: TUXPAHOTAAQXDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}methyl)quinolin-4-ol
• Synonyms: 6-fluoro-2-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.039301
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.242024
• LogD (pH = 7.4): 1.9728521
• Log P: 2.6822507
• Molar Refractivity: 87.2753 cm^3
• Polarizability: 34.348545 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.82
• LOG S: -1.29
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 5