2,8-dimethyl-N-{3-[(pyridin-3-yl)amino]propyl}quinoline-4-carboxamide

• ChemBase ID: 610929
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCCCNc1cnccc1
• Canonical SMILES: Cc1cc(C(=O)NCCCNc2cccnc2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H22N4O/c1-14-6-3-8-17-18(12-15(2)24-19(14)17)20(25)23-11-5-10-22-16-7-4-9-21-13-16/h3-4,6-9,12-13,22H,5,10-11H2,1-2H3,(H,23,25)
• InChIKey: UZAQVYWVATVFTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethyl-N-{3-[(pyridin-3-yl)amino]propyl}quinoline-4-carboxamide
• IUPAC Traditional name: 2,8-dimethyl-N-[3-(pyridin-3-ylamino)propyl]quinoline-4-carboxamide
• Synonyms: 2,8-dimethyl-N-[3-(3-pyridinylamino)propyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.27106
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6533194
• LogD (pH = 7.4): 1.9603517
• Log P: 1.9667947
• Molar Refractivity: 100.5784 cm^3
• Polarizability: 38.689346 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