4,8-dimethoxy-5H-pyrimido[5,4-b]indole

• ChemBase ID: 181982
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: c12[nH]c3c(c1ncnc2OC)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncnc(c1[nH]2)OC
• InChI: InChI=1S/C12H11N3O2/c1-16-7-3-4-9-8(5-7)10-11(15-9)12(17-2)14-6-13-10/h3-6,15H,1-2H3
• InChIKey: IXGPMZSKMKGIEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethoxy-5H-pyrimido[5,4-b]indole
• IUPAC Traditional name: 4,8-dimethoxy-5H-pyrimido[5,4-b]indole

Database IDs

• PubChem SID: 164237892
• PubChem CID: 744303

CALCULATED PROPERTIES

• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.967142
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8323146
• LogD (pH = 7.4): 1.8322371
• Log P: 1.8323406
• Molar Refractivity: 63.0044 cm^3
• Polarizability: 26.324184 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds