5-amino-4-(1H-1,3-benzodiazol-2-yl)-1-[2-(morpholin-4-yl)ethyl]-2,3-dihydro-1H-pyrrol-3-one

• ChemBase ID: 229764
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: C1(=C(N(CC1=O)CCN1CCOCC1)N)c1nc2c([nH]1)cccc2
• Canonical SMILES: O=C1CN(C(=C1c1nc2c([nH]1)cccc2)N)CCN1CCOCC1
• InChI: InChI=1S/C17H21N5O2/c18-16-15(17-19-12-3-1-2-4-13(12)20-17)14(23)11-22(16)6-5-21-7-9-24-10-8-21/h1-4H,5-11,18H2,(H,19,20)
• InChIKey: HVNVPQZIDQGECU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-(1H-1,3-benzodiazol-2-yl)-1-[2-(morpholin-4-yl)ethyl]-2,3-dihydro-1H-pyrrol-3-one
• IUPAC Traditional name: 5-amino-4-(1H-1,3-benzodiazol-2-yl)-1-[2-(morpholin-4-yl)ethyl]-2H-pyrrol-3-one
• Synonyms: 5-Amino-4-(1H-benzoimidazol-2-yl)-1-(2-morpholin-4-yl-ethyl)-1,2-dihydro-pyrrol-3-one

Database IDs

• MDL Number: MFCD06641873
• PubChem SID: 164285674
• PubChem CID: 1193458

CALCULATED PROPERTIES

• Acid pKa: 3.1395879
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5964105
• LogD (pH = 7.4): -1.8641578
• Log P: -1.586623
• Molar Refractivity: 100.8573 cm^3
• Polarizability: 35.994846 Å^3
• Polar Surface Area: 87.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.059

Product Information

• Purity: 95%