4-methoxy-8-methyl-5H-pyrimido[5,4-b]indole

• ChemBase ID: 183197
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: c12[nH]c3c(c1ncnc2OC)cc(cc3)C
• Canonical SMILES: COc1ncnc2c1[nH]c1c2cc(cc1)C
• InChI: InChI=1S/C12H11N3O/c1-7-3-4-9-8(5-7)10-11(15-9)12(16-2)14-6-13-10/h3-6,15H,1-2H3
• InChIKey: PNKQLEBEOMAUBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239107
• PubChem CID: 744305

CALCULATED PROPERTIES

• Acid pKa: 10.98481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5034149
• LogD (pH = 7.4): 2.503334
• Log P: 2.5034332
• Molar Refractivity: 61.5824 cm^3
• Polarizability: 25.6102 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds