8-chloro-2-({[2-(pyridin-2-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 732778
• Molecular Formular: C17H16ClN3O
• Molecular Mass: 313.78144
• Monoisotopic Mass: 313.09818983
• SMILES: c12c(c(cc(n1)CNCCc1ncccc1)O)cccc2Cl
• Canonical SMILES: Oc1cc(CNCCc2ccccn2)nc2c1cccc2Cl
• InChI: InChI=1S/C17H16ClN3O/c18-15-6-3-5-14-16(22)10-13(21-17(14)15)11-19-9-7-12-4-1-2-8-20-12/h1-6,8,10,19H,7,9,11H2,(H,21,22)
• InChIKey: QYZFWKPTVFREPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-({[2-(pyridin-2-yl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-chloro-2-({[2-(pyridin-2-yl)ethyl]amino}methyl)quinolin-4-ol
• Synonyms: 8-chloro-2-{[(2-pyridin-2-ylethyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.048697
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3945244
• LogD (pH = 7.4): 2.1180017
• Log P: 2.8964858
• Molar Refractivity: 86.1237 cm^3
• Polarizability: 35.10848 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.66
• LOG S: -1.45
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5