6-methyl-2-({[2-methyl-1-(pyridin-2-yl)propyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 331307
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: c12c(nc(cc1O)CNC(c1ncccc1)C(C)C)ccc(c2)C
• Canonical SMILES: CC(C(c1ccccn1)NCc1cc(O)c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C20H23N3O/c1-13(2)20(18-6-4-5-9-21-18)22-12-15-11-19(24)16-10-14(3)7-8-17(16)23-15/h4-11,13,20,22H,12H2,1-3H3,(H,23,24)
• InChIKey: QQPCABZYJIZJSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-({[2-methyl-1-(pyridin-2-yl)propyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 6-methyl-2-({[2-methyl-1-(pyridin-2-yl)propyl]amino}methyl)quinolin-4-ol
• Synonyms: 6-methyl-2-{[(2-methyl-1-pyridin-2-ylpropyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.247874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5882244
• LogD (pH = 7.4): 3.8954034
• Log P: 4.0251093
• Molar Refractivity: 95.1502 cm^3
• Polarizability: 38.800846 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: 3.84
• LOG S: -2.52
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5