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

• ChemBase ID: 516600
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCCCNc1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C20H22N4O/c1-14-6-7-19-17(11-14)18(12-15(2)24-19)20(25)23-10-4-9-22-16-5-3-8-21-13-16/h3,5-8,11-13,22H,4,9-10H2,1-2H3,(H,23,25)
• InChIKey: OBVLWJPSUHPQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.224018
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6519227
• LogD (pH = 7.4): 1.9603338
• Log P: 1.9667947
• Molar Refractivity: 100.5784 cm^3
• Polarizability: 38.687855 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.62
• LOG S: -3.02
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6