2,6-dimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}quinoline-4-carboxamide

• ChemBase ID: 768768
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C19H20N4O/c1-13-5-6-18-16(10-13)17(11-14(2)23-18)19(24)22-9-8-21-15-4-3-7-20-12-15/h3-7,10-12,21H,8-9H2,1-2H3,(H,22,24)
• InChIKey: OMQARKBZJZVQOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}quinoline-4-carboxamide
• IUPAC Traditional name: 2,6-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]quinoline-4-carboxamide
• Synonyms: 2,6-dimethyl-N-[2-(3-pyridinylamino)ethyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.206978
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.624729
• LogD (pH = 7.4): 1.9013819
• Log P: 1.906835
• Molar Refractivity: 95.713 cm^3
• Polarizability: 36.84247 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.29
• LOG S: -2.64
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5