8-fluoro-2-({4-[(pyrimidin-2-yl)amino]piperidin-1-yl}methyl)quinolin-4-ol

• ChemBase ID: 681838
• Molecular Formular: C19H20FN5O
• Molecular Mass: 353.3934032
• Monoisotopic Mass: 353.16518851
• SMILES: c12nc(cc(c1cccc2F)O)CN1CCC(Nc2ncccn2)CC1
• Canonical SMILES: Oc1cc(CN2CCC(CC2)Nc2ncccn2)nc2c1cccc2F
• InChI: InChI=1S/C19H20FN5O/c20-16-4-1-3-15-17(26)11-14(23-18(15)16)12-25-9-5-13(6-10-25)24-19-21-7-2-8-22-19/h1-4,7-8,11,13H,5-6,9-10,12H2,(H,23,26)(H,21,22,24)
• InChIKey: BJNSLEHJBLDLKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-({4-[(pyrimidin-2-yl)amino]piperidin-1-yl}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-{[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl}quinolin-4-ol
• Synonyms: 8-fluoro-2-{[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.968759
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0620135
• LogD (pH = 7.4): 1.9842513
• Log P: 2.030842
• Molar Refractivity: 98.5222 cm^3
• Polarizability: 37.989243 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.58
• LOG S: -2.97
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4