2-amino-4-{8-oxo-1H,4H,5H,6H,7H,8H-pyrrolo[2,3-c]azepin-4-ylidene}-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 3959
• Molecular Formular: C11H11N5O2
• Molecular Mass: 245.23734
• Monoisotopic Mass: 245.09127462
• SMILES: NC1=N/C(=C/2\CCNC(=O)c3[nH]ccc23)/C(=O)N1
• Canonical SMILES: NC1=N/C(=C/2\CCNC(=O)c3c2cc[nH]3)/C(=O)N1
• InChI: InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6+
• InChIKey: JYRJOQGKGMHTOO-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{8-oxo-1H,4H,5H,6H,7H,8H-pyrrolo[2,3-c]azepin-4-ylidene}-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: @debromohymenialdisine
• Synonyms: Debromohymenialdisine

Database IDs

• PubChem SID: 160967394; 46505283
• PubChem CID: 3037580

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0318365
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.3528485
• LogD (pH = 7.4): -1.3526987
• Log P: -1.3526057
• Molar Refractivity: 65.0685 cm^3
• Polarizability: 23.45369 Å^3
• Polar Surface Area: 112.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.62
• LOG S: -2.7
• Solubility (Water): 4.92e-01 g/l

DETAILS

DrugBank - DB04367

Drug information: experimental