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

• ChemBase ID: 777815
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: N1(c2nccnc2)CC(NCc2nc3c(c(c2)O)cc(cc3)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C20H23N5O/c1-14-4-5-18-17(9-14)19(26)10-16(24-18)11-23-15-3-2-8-25(13-15)20-12-21-6-7-22-20/h4-7,9-10,12,15,23H,2-3,8,11,13H2,1H3,(H,24,26)
• InChIKey: CVTDUCCXVAYHKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-({[1-(pyrazin-2-yl)piperidin-3-yl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 6-methyl-2-({[1-(pyrazin-2-yl)piperidin-3-yl]amino}methyl)quinolin-4-ol
• Synonyms: 6-methyl-2-{[(1-pyrazin-2-ylpiperidin-3-yl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.301341
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.09316696
• LogD (pH = 7.4): 1.8155804
• Log P: 2.5150192
• Molar Refractivity: 101.4557 cm^3
• Polarizability: 40.10942 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: 2.81
• LOG S: -3.14
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4