ethyl 7,8-dimethoxy-4-oxo-1H,4H-pyrimido[4,5-b]quinoline-2-carboxylate

• ChemBase ID: 129007
• Molecular Formular: C16H15N3O5
• Molecular Mass: 329.3074
• Monoisotopic Mass: 329.1011706
• SMILES: O=C(OCC)c1nc(=O)c2cc3cc(OC)c(OC)cc3nc2[nH]1
• Canonical SMILES: CCOC(=O)c1nc(=O)c2c([nH]1)nc1c(c2)cc(c(c1)OC)OC
• InChI: InChI=1S/C16H15N3O5/c1-4-24-16(21)14-18-13-9(15(20)19-14)5-8-6-11(22-2)12(23-3)7-10(8)17-13/h5-7H,4H2,1-3H3,(H,17,18,19,20)
• InChIKey: KIDJDJMACBOHKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7,8-dimethoxy-4-oxo-1H,4H-pyrimido[4,5-b]quinoline-2-carboxylate
• IUPAC Traditional name: pirolate
• Synonyms: Pirolate

Database IDs

• CAS Number: 55149-05-8
• PubChem SID: 162223309
• PubChem CID: 5361200
• Chemspider ID: 4514698
• KEGG ID: D05508
• Unique Ingredient Identifier: 2LF7L6QD58
• Wikipedia Title: Pirolate

CALCULATED PROPERTIES

• Acid pKa: 5.2147284
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.981404
• LogD (pH = 7.4): 1.1697079
• Log P: 2.4234505
• Molar Refractivity: 85.4303 cm^3
• Polarizability: 33.16894 Å^3
• Polar Surface Area: 99.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled