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

• ChemBase ID: 685598
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCCCNc1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCCCNc1cccnc1)c(c(n2)C)C
• InChI: InChI=1S/C21H24N4O/c1-14-7-8-19-18(12-14)20(15(2)16(3)25-19)21(26)24-11-5-10-23-17-6-4-9-22-13-17/h4,6-9,12-13,23H,5,10-11H2,1-3H3,(H,24,26)
• InChIKey: BNSDYYZKKMMFRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.525216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1577106
• LogD (pH = 7.4): 2.473657
• Log P: 2.480216
• Molar Refractivity: 105.6196 cm^3
• Polarizability: 40.453365 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: 2.08
• LOG S: -3.52
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6