6-methyl-2-({[3-(pyridin-4-yl)propyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 844480
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: c12c(nc(cc1O)CNCCCc1ccncc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNCCCc1ccncc1
• InChI: InChI=1S/C19H21N3O/c1-14-4-5-18-17(11-14)19(23)12-16(22-18)13-21-8-2-3-15-6-9-20-10-7-15/h4-7,9-12,21H,2-3,8,13H2,1H3,(H,22,23)
• InChIKey: PALPPRFQCFXPCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-({[3-(pyridin-4-yl)propyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 6-methyl-2-({[3-(pyridin-4-yl)propyl]amino}methyl)quinolin-4-ol
• Synonyms: 6-methyl-2-{[(3-pyridin-4-ylpropyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.404081
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11142511
• LogD (pH = 7.4): 2.109049
• Log P: 3.2206078
• Molar Refractivity: 91.5389 cm^3
• Polarizability: 36.875607 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.78
• LOG S: -1.51
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 6