benzyl 1-methyl-6-(methylcarbamoyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate

• ChemBase ID: 255505
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: n12c(C(N(C(=O)OCc3ccccc3)CC2)C)ccc1C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc2n1CCN(C2C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C18H21N3O3/c1-13-15-8-9-16(17(22)19-2)21(15)11-10-20(13)18(23)24-12-14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3,(H,19,22)
• InChIKey: JPRKHWBUKSVFOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 1-methyl-6-(methylcarbamoyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate
• IUPAC Traditional name: benzyl 1-methyl-6-(methylcarbamoyl)-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate
• Synonyms: benzyl 1-methyl-6-[(methylamino)carbonyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxylate

Database IDs

• MDL Number: MFCD09971607
• PubChem SID: 164311415
• PubChem CID: 43810584

CALCULATED PROPERTIES

• Acid pKa: 15.531436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9482298
• LogD (pH = 7.4): 1.94823
• Log P: 1.94823
• Molar Refractivity: 90.9435 cm^3
• Polarizability: 34.533413 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.39

Product Information

• Purity: 95%