4-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-2-(pyridin-4-yl)quinoline

• ChemBase ID: 631498
• Molecular Formular: C22H21N3O
• Molecular Mass: 343.42164
• Monoisotopic Mass: 343.16846231
• SMILES: C(=O)(N1C(C=CC1)C(C)C)c1cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: CC(C1C=CCN1C(=O)c1cc(nc2c1cccc2)c1ccncc1)C
• InChI: InChI=1S/C22H21N3O/c1-15(2)21-8-5-13-25(21)22(26)18-14-20(16-9-11-23-12-10-16)24-19-7-4-3-6-17(18)19/h3-12,14-15,21H,13H2,1-2H3
• InChIKey: PQINCAFJCMPGPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-2-(pyridin-4-yl)quinoline
• IUPAC Traditional name: 4-(2-isopropyl-2,5-dihydropyrrole-1-carbonyl)-2-(pyridin-4-yl)quinoline
• Synonyms: 4-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-2-(4-pyridinyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8855286
• LogD (pH = 7.4): 3.9038177
• Log P: 3.904057
• Molar Refractivity: 103.2224 cm^3
• Polarizability: 41.86144 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.59
• LOG S: -3.92
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3