5-amino-1-(3-hydroxypropyl)-1H-imidazole-4-carboxamide

• ChemBase ID: 192812
• Molecular Formular: C7H12N4O2
• Molecular Mass: 184.19578
• Monoisotopic Mass: 184.09602564
• SMILES: c1(c(n(cn1)CCCO)N)C(=O)N
• Canonical SMILES: Nc1c(ncn1CCCO)C(=O)N
• InChI: InChI=1S/C7H12N4O2/c8-6-5(7(9)13)10-4-11(6)2-1-3-12/h4,12H,1-3,8H2,(H2,9,13)
• InChIKey: IDZTXSJVJFMQHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(3-hydroxypropyl)-1H-imidazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1-(3-hydroxypropyl)imidazole-4-carboxamide

Database IDs

• PubChem SID: 164248722
• PubChem CID: 3850713

CALCULATED PROPERTIES

• Acid pKa: 14.461622
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5340627
• LogD (pH = 7.4): -1.4067949
• Log P: -1.4048347
• Molar Refractivity: 47.7273 cm^3
• Polarizability: 17.300962 Å^3
• Polar Surface Area: 107.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds