1-methyl-N-(propan-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-6-carboxamide

• ChemBase ID: 255310
• Molecular Formular: C12H19N3O
• Molecular Mass: 221.29876
• Monoisotopic Mass: 221.15281224
• SMILES: n12c(C(=O)NC(C)C)ccc1C(NCC2)C
• Canonical SMILES: CC(NC(=O)c1ccc2n1CCNC2C)C
• InChI: InChI=1S/C12H19N3O/c1-8(2)14-12(16)11-5-4-10-9(3)13-6-7-15(10)11/h4-5,8-9,13H,6-7H2,1-3H3,(H,14,16)
• InChIKey: LIRIWSUNPZLBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(propan-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-6-carboxamide
• IUPAC Traditional name: N-isopropyl-1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-6-carboxamide
• Synonyms: N-isopropyl-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide

Database IDs

• MDL Number: MFCD11099397
• PubChem SID: 164311220
• PubChem CID: 43810565

CALCULATED PROPERTIES

• Acid pKa: 15.72389
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5166435
• LogD (pH = 7.4): 0.19915543
• Log P: 0.7679065
• Molar Refractivity: 64.3088 cm^3
• Polarizability: 24.474972 Å^3
• Polar Surface Area: 46.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.143

Product Information

• Purity: 95%