2-(pyridin-4-yl)-N-[2-(1H-pyrrol-1-yl)ethyl]quinoline-4-carboxamide

• ChemBase ID: 612180
• Molecular Formular: C21H18N4O
• Molecular Mass: 342.39382
• Monoisotopic Mass: 342.14806122
• SMILES: c1(cc(nc2c1cccc2)c1ccncc1)C(=O)NCCn1cccc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)NCCn1cccc1
• InChI: InChI=1S/C21H18N4O/c26-21(23-11-14-25-12-3-4-13-25)18-15-20(16-7-9-22-10-8-16)24-19-6-2-1-5-17(18)19/h1-10,12-13,15H,11,14H2,(H,23,26)
• InChIKey: JWAAIVWTHPKCLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-N-[2-(1H-pyrrol-1-yl)ethyl]quinoline-4-carboxamide
• IUPAC Traditional name: 2-(pyridin-4-yl)-N-[2-(pyrrol-1-yl)ethyl]quinoline-4-carboxamide
• Synonyms: 2-(4-pyridinyl)-N-[2-(1H-pyrrol-1-yl)ethyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2492895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.107333
• LogD (pH = 7.4): 3.1256611
• Log P: 3.1259012
• Molar Refractivity: 100.3062 cm^3
• Polarizability: 40.899788 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.53
• LOG S: -3.86
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5