2-({3-[(6-ethyl-4-methylquinolin-2-yl)amino]propyl}(2-hydroxyethyl)amino)ethan-1-ol

• ChemBase ID: 502070
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: n1c2c(c(cc1NCCCN(CCO)CCO)C)cc(cc2)CC
• Canonical SMILES: OCCN(CCO)CCCNc1cc(C)c2c(n1)ccc(c2)CC
• InChI: InChI=1S/C19H29N3O2/c1-3-16-5-6-18-17(14-16)15(2)13-19(21-18)20-7-4-8-22(9-11-23)10-12-24/h5-6,13-14,23-24H,3-4,7-12H2,1-2H3,(H,20,21)
• InChIKey: RYKZIULFRKYKLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[(6-ethyl-4-methylquinolin-2-yl)amino]propyl}(2-hydroxyethyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({3-[(6-ethyl-4-methylquinolin-2-yl)amino]propyl}(2-hydroxyethyl)amino)ethanol
• Synonyms: 2,2'-({3-[(6-ethyl-4-methylquinolin-2-yl)amino]propyl}imino)diethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.292019
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0463583
• LogD (pH = 7.4): 0.77827716
• Log P: 2.3679478
• Molar Refractivity: 100.6391 cm^3
• Polarizability: 39.11985 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.73
• LOG S: -3.79
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 10