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

• ChemBase ID: 180705
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: c12[nH]c3c(c1ncnc2OC)cccc3
• Canonical SMILES: COc1ncnc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C11H9N3O/c1-15-11-10-9(12-6-13-11)7-4-2-3-5-8(7)14-10/h2-6,14H,1H3
• InChIKey: XQIMMDYOTFSXRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236615
• PubChem CID: 744298

CALCULATED PROPERTIES

• Acid pKa: 10.832689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9899988
• LogD (pH = 7.4): 1.9898711
• Log P: 1.9900119
• Molar Refractivity: 56.5412 cm^3
• Polarizability: 23.846571 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