1-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-(3-hydroxyquinoxalin-2-yl)propan-1-one

• ChemBase ID: 486895
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c12n(c(cc2)C)CCN(C1C)C(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H22N4O2/c1-13-7-9-18-14(2)24(12-11-23(13)18)19(25)10-8-17-20(26)22-16-6-4-3-5-15(16)21-17/h3-7,9,14H,8,10-12H2,1-2H3,(H,22,26)
• InChIKey: HGBUWYZDCULFCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• IUPAC Traditional name: 1-{1,6-dimethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• Synonyms: 3-[3-(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-3-oxopropyl]quinoxalin-2-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.5792441
• LogD (pH = 7.4): 2.5791605
• Log P: 2.579259
• Molar Refractivity: 98.5903 cm^3
• Polarizability: 39.093197 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.039274
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.59
• LOG S: -3.97
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1