2-(pyridin-4-yl)-4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}quinoline

• ChemBase ID: 380969
• Molecular Formular: C22H18N4O
• Molecular Mass: 354.40452
• Monoisotopic Mass: 354.14806122
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccncc1)N1Cc2n(ccc2)CC1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)N1CCn2c(C1)ccc2
• InChI: InChI=1S/C22H18N4O/c27-22(26-13-12-25-11-3-4-17(25)15-26)19-14-21(16-7-9-23-10-8-16)24-20-6-2-1-5-18(19)20/h1-11,14H,12-13,15H2
• InChIKey: PDMTUYJMZAUXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}quinoline
• IUPAC Traditional name: 2-(pyridin-4-yl)-4-{1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}quinoline
• Synonyms: 4-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-2-(4-pyridinyl)quinoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.53
• LOG S: -3.94
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.002272
• LogD (pH = 7.4): 3.0205662
• Log P: 3.0208056
• Molar Refractivity: 103.635 cm^3
• Polarizability: 41.99993 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3