N-ethyl-1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-6-carboxamide

• ChemBase ID: 255314
• Molecular Formular: C11H17N3O
• Molecular Mass: 207.27218
• Monoisotopic Mass: 207.13716218
• SMILES: n12c(ccc1C(NCC2)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1ccc2n1CCNC2C
• InChI: InChI=1S/C11H17N3O/c1-3-12-11(15)10-5-4-9-8(2)13-6-7-14(9)10/h4-5,8,13H,3,6-7H2,1-2H3,(H,12,15)
• InChIKey: LKBFTNAXFITVLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-6-carboxamide
• IUPAC Traditional name: N-ethyl-1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-6-carboxamide
• Synonyms: N-ethyl-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide

Database IDs

• MDL Number: MFCD11099401
• PubChem SID: 164311224
• PubChem CID: 43810568

CALCULATED PROPERTIES

• Acid pKa: 15.626625
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9334762
• LogD (pH = 7.4): -0.21763179
• Log P: 0.35133147
• Molar Refractivity: 59.89 cm^3
• Polarizability: 22.6351 Å^3
• Polar Surface Area: 46.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.834

Product Information

• Purity: 95%