N-[2-(1H-imidazol-4-yl)ethyl]-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

• ChemBase ID: 220091
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(COc1ccc2c(c1)c(=O)n1c(n2)CCC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H19N5O3/c24-17(20-6-5-12-9-19-11-21-12)10-26-13-3-4-15-14(8-13)18(25)23-7-1-2-16(23)22-15/h3-4,8-9,11H,1-2,5-7,10H2,(H,19,21)(H,20,24)
• InChIKey: VQQPVKNOWYTBKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

Database IDs

• PubChem SID: 164276001
• PubChem CID: 17571943

CALCULATED PROPERTIES

• Acid pKa: 13.076901
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.92396444
• LogD (pH = 7.4): -0.16663885
• Log P: -0.11434726
• Molar Refractivity: 96.1932 cm^3
• Polarizability: 35.490356 Å^3
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds