2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c]2,7-naphthyridin-4-amine

• ChemBase ID: 4951
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: COCCOc1c(cc2c(c1)ncc1c2cc(nc1N)n1ccnc1)OC
• Canonical SMILES: COCCOc1cc2ncc3c(c2cc1OC)cc(nc3N)n1cncc1
• InChI: InChI=1S/C19H19N5O3/c1-25-5-6-27-17-9-15-13(7-16(17)26-2)12-8-18(24-4-3-21-11-24)23-19(20)14(12)10-22-15/h3-4,7-11H,5-6H2,1-2H3,(H2,20,23)
• InChIKey: QSSGYSRUMIOURP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c]2,7-naphthyridin-4-amine
• IUPAC Traditional name: 2-(imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c]2,7-naphthyridin-4-amine
• Synonyms: 2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2,7]naphthyridin-4-amine

Database IDs

• PubChem SID: 160968383; 99443771
• PubChem CID: 44176356

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.37860608
• LogD (pH = 7.4): 0.8965053
• Log P: 0.9844
• Molar Refractivity: 111.5183 cm^3
• Polarizability: 40.512127 Å^3
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.14
• LOG S: -3.81
• Solubility (Water): 5.62e-02 g/l

DETAILS

DrugBank - DB07300

Drug information: experimental