8-chloro-2-({[1-(pyrazin-2-yl)piperidin-3-yl]amino}methyl)quinolin-4-ol

• ChemBase ID: 602406
• Molecular Formular: C19H20ClN5O
• Molecular Mass: 369.848
• Monoisotopic Mass: 369.13563797
• SMILES: c12c(c(cc(n1)CNC1CN(c3nccnc3)CCC1)O)cccc2Cl
• Canonical SMILES: Clc1cccc2c1nc(CNC1CCCN(C1)c1cnccn1)cc2O
• InChI: InChI=1S/C19H20ClN5O/c20-16-5-1-4-15-17(26)9-14(24-19(15)16)10-23-13-3-2-8-25(12-13)18-11-21-6-7-22-18/h1,4-7,9,11,13,23H,2-3,8,10,12H2,(H,24,26)
• InChIKey: IXVCUXUGIDKWCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-({[1-(pyrazin-2-yl)piperidin-3-yl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-chloro-2-({[1-(pyrazin-2-yl)piperidin-3-yl]amino}methyl)quinolin-4-ol
• Synonyms: 8-chloro-2-{[(1-pyrazin-2-ylpiperidin-3-yl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.01182
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.22811997
• LogD (pH = 7.4): 1.9361508
• Log P: 2.6056426
• Molar Refractivity: 101.2193 cm^3
• Polarizability: 40.217155 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: 2.7
• LOG S: -3.19
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4