2,7,8-trimethyl-N-[2-(1H-pyrrol-1-yl)ethyl]quinoline-4-carboxamide

• ChemBase ID: 762594
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: c12c(c(C(=O)NCCn3cccc3)cc(n1)C)ccc(c2C)C
• Canonical SMILES: O=C(c1cc(C)nc2c1ccc(c2C)C)NCCn1cccc1
• InChI: InChI=1S/C19H21N3O/c1-13-6-7-16-17(12-14(2)21-18(16)15(13)3)19(23)20-8-11-22-9-4-5-10-22/h4-7,9-10,12H,8,11H2,1-3H3,(H,20,23)
• InChIKey: DNXOZEPRCPRMSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,8-trimethyl-N-[2-(1H-pyrrol-1-yl)ethyl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,7,8-trimethyl-N-[2-(pyrrol-1-yl)ethyl]quinoline-4-carboxamide
• Synonyms: 2,7,8-trimethyl-N-[2-(1H-pyrrol-1-yl)ethyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.304363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.458564
• LogD (pH = 7.4): 3.4685814
• Log P: 3.468711
• Molar Refractivity: 92.3728 cm^3
• Polarizability: 36.085747 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.48
• LOG S: -4.41
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4