9-amino-5-bromo-N-[2-(dimethylamino)ethyl]acridine-4-carboxamide

• ChemBase ID: 2130
• Molecular Formular: C18H19BrN4O
• Molecular Mass: 387.27366
• Monoisotopic Mass: 386.07422325
• SMILES: CN(C)CCNC(=O)c1cccc2c(N)c3c(nc12)c(Br)ccc3
• Canonical SMILES: CN(CCNC(=O)c1cccc2c1nc1c(Br)cccc1c2N)C
• InChI: InChI=1S/C18H19BrN4O/c1-23(2)10-9-21-18(24)13-7-3-5-11-15(20)12-6-4-8-14(19)17(12)22-16(11)13/h3-8H,9-10H2,1-2H3,(H2,20,22)(H,21,24)
• InChIKey: NROQPXQSDDINMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-amino-5-bromo-N-[2-(dimethylamino)ethyl]acridine-4-carboxamide
• IUPAC Traditional name: 9-amino-5-bromo-N-[2-(dimethylamino)ethyl]acridine-4-carboxamide
• Synonyms: 5-Bromo-N[2-(Dimethylamino)Ethyl]-9-Aminoacridine-4-Carboxamide

Database IDs

• PubChem SID: 46505955; 160965584
• PubChem CID: 447088; 447089

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -1.6975713
• LogD (pH = 7.4): 1.2320702
• Log P: 2.539015
• Molar Refractivity: 100.3749 cm^3
• Polarizability: 39.96842 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.709984
• H Acceptors: 4

ALOGPS 2.1

• Log P: -1.09
• LOG S: -7.08
• Solubility (Water): 3.82e-05 g/l

DETAILS

DrugBank - DB02390

Drug information: experimental