4-ethoxy-7,8-dimethoxy-5H-pyrimido[5,4-b]indole

• ChemBase ID: 192027
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: c12[nH]c3c(c1ncnc2OCC)cc(c(c3)OC)OC
• Canonical SMILES: CCOc1ncnc2c1[nH]c1c2cc(c(c1)OC)OC
• InChI: InChI=1S/C14H15N3O3/c1-4-20-14-13-12(15-7-16-14)8-5-10(18-2)11(19-3)6-9(8)17-13/h5-7,17H,4H2,1-3H3
• InChIKey: YECRDBHFKGOKDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-7,8-dimethoxy-5H-pyrimido[5,4-b]indole
• IUPAC Traditional name: 4-ethoxy-7,8-dimethoxy-5H-pyrimido[5,4-b]indole

Database IDs

• PubChem SID: 164247937
• PubChem CID: 906034

CALCULATED PROPERTIES

• Acid pKa: 10.840788
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0313442
• LogD (pH = 7.4): 2.0313375
• Log P: 2.0314775
• Molar Refractivity: 74.2162 cm^3
• Polarizability: 30.667181 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds