5-amino-1-propyl-1H-imidazole-4-carboxamide

• ChemBase ID: 308042
• Molecular Formular: C7H12N4O
• Molecular Mass: 168.19638
• Monoisotopic Mass: 168.10111102
• SMILES: c1(c(n(cn1)CCC)N)C(=O)N
• Canonical SMILES: CCCn1cnc(c1N)C(=O)N
• InChI: InChI=1S/C7H12N4O/c1-2-3-11-4-10-5(6(11)8)7(9)12/h4H,2-3,8H2,1H3,(H2,9,12)
• InChIKey: LVONFJCKVYNYTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-propyl-1H-imidazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1-propylimidazole-4-carboxamide
• Synonyms: 5-amino-1-propyl-1H-imidazole-4-carboxamide

Database IDs

• CAS Number: 61507-88-8
• MDL Number: MFCD09864516

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.024772635
• LogD (pH = 7.4): 0.10267437
• Log P: 0.10463788
• Molar Refractivity: 45.8422 cm^3
• Polarizability: 16.620699 Å^3
• Polar Surface Area: 86.93 Å^2