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

• ChemBase ID: 255313
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: n12c(C(=O)NC3CC3)ccc1C(NCC2)C
• Canonical SMILES: O=C(c1ccc2n1CCNC2C)NC1CC1
• InChI: InChI=1S/C12H17N3O/c1-8-10-4-5-11(15(10)7-6-13-8)12(16)14-9-2-3-9/h4-5,8-9,13H,2-3,6-7H2,1H3,(H,14,16)
• InChIKey: DQLYPAXIZYQVRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099400
• PubChem SID: 164311223
• PubChem CID: 43810567

CALCULATED PROPERTIES

• Acid pKa: 15.716229
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8244238
• LogD (pH = 7.4): -0.108631514
• Log P: 0.46008804
• Molar Refractivity: 62.3526 cm^3
• Polarizability: 23.749477 Å^3
• Polar Surface Area: 46.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 0.659

Product Information

• Purity: 95%