2-[(4R)-2-(aminomethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde

• ChemBase ID: 2024
• Molecular Formular: C13H15N3O3
• Molecular Mass: 261.2765
• Monoisotopic Mass: 261.11134136
• SMILES: NCC1=N[C@H](CC2C=CC(=O)C=C2)C(=O)N1CC=O
• Canonical SMILES: O=CCN1C(=N[C@@H](C1=O)CC1C=CC(=O)C=C1)CN
• InChI: InChI=1S/C13H15N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6,9,11H,5,7-8,14H2/t11-/m1/s1
• InChIKey: MONOYMGQJZJGBR-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4R)-2-(aminomethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde
• IUPAC Traditional name: 2-[(4R)-2-(aminomethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-yl)methyl]-4H-imidazol-1-yl]acetaldehyde
• Synonyms: [2-Aminomethyl-5-Oxo-4-(4-Oxo-Cyclohexa-2,5-Dienylmethyl)-4,5-Dihydro-Imidazol-1-Yl] -Acetaldehyde

Database IDs

• PubChem SID: 46506199; 160965479
• PubChem CID: 46936335

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2026825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8659716
• LogD (pH = 7.4): -1.3580296
• Log P: -1.3166147
• Molar Refractivity: 70.8384 cm^3
• Polarizability: 26.381697 Å^3
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.18
• LOG S: -2.54
• Solubility (Water): 7.58e-01 g/l

DETAILS

DrugBank - DB02275

Drug information: experimental