8-chloro-2-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)methyl]quinolin-4-ol

• ChemBase ID: 735048
• Molecular Formular: C18H19ClN4O
• Molecular Mass: 342.82266
• Monoisotopic Mass: 342.12473893
• SMILES: c12c(c(cc(n1)CNCCNc1ncccc1C)O)cccc2Cl
• Canonical SMILES: Cc1cccnc1NCCNCc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C18H19ClN4O/c1-12-4-3-7-21-18(12)22-9-8-20-11-13-10-16(24)14-5-2-6-15(19)17(14)23-13/h2-7,10,20H,8-9,11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: PDEOXROSNATJQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)methyl]quinolin-4-ol
• IUPAC Traditional name: 8-chloro-2-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)methyl]quinolin-4-ol
• Synonyms: 8-chloro-2-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)methyl]quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.979255
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7740312
• LogD (pH = 7.4): 2.6840544
• Log P: 3.2359061
• Molar Refractivity: 96.9714 cm^3
• Polarizability: 38.08569 Å^3
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.47
• LOG S: -3.65
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 6