2-{[(5-aminopentyl)amino]methyl}-6-methylquinolin-4-ol

• ChemBase ID: 610353
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: c12c(nc(cc1O)CNCCCCCN)ccc(c2)C
• Canonical SMILES: NCCCCCNCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H23N3O/c1-12-5-6-15-14(9-12)16(20)10-13(19-15)11-18-8-4-2-3-7-17/h5-6,9-10,18H,2-4,7-8,11,17H2,1H3,(H,19,20)
• InChIKey: KTLGPHRLIZHFQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-aminopentyl)amino]methyl}-6-methylquinolin-4-ol
• IUPAC Traditional name: 2-{[(5-aminopentyl)amino]methyl}-6-methylquinolin-4-ol
• Synonyms: 2-{[(5-aminopentyl)amino]methyl}-6-methylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.998701
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.5969915
• LogD (pH = 7.4): -1.4404199
• Log P: 1.6176252
• Molar Refractivity: 81.788 cm^3
• Polarizability: 33.46969 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.38
• LOG S: -2.22
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 7