5-bromo-N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-2-methoxy-4-(methylamino)benzamide

• ChemBase ID: 125951
• Molecular Formular: C17H27BrN4O2
• Molecular Mass: 399.32588
• Monoisotopic Mass: 398.13173812
• SMILES: CCN1CCN(CC(C1)NC(=O)c1cc(c(cc1OC)NC)Br)C
• Canonical SMILES: CCN1CCN(CC(C1)NC(=O)c1cc(Br)c(cc1OC)NC)C
• InChI: InChI=1S/C17H27BrN4O2/c1-5-22-7-6-21(3)10-12(11-22)20-17(23)13-8-14(18)15(19-2)9-16(13)24-4/h8-9,12,19H,5-7,10-11H2,1-4H3,(H,20,23)
• InChIKey: DALSFUWTAOKVTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-2-methoxy-4-(methylamino)benzamide
• IUPAC Traditional name: 5-bromo-N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-2-methoxy-4-(methylamino)benzamide
• Synonyms: AS-8112

Database IDs

• PubChem SID: 162220294
• PubChem CID: 10363531; 10993014
• Chemspider ID: 9168209
• Wikipedia Title: AS-8112

CALCULATED PROPERTIES

• Molar Refractivity: 102.8009 cm^3
• Polarizability: 38.490772 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.643108
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3422542
• LogD (pH = 7.4): 0.44878176
• Log P: 1.4137608