1-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}piperidine

• ChemBase ID: 191045
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c12[nH]c3c(c2ncnc1N1CCCCC1)cc(c(c3)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncnc1N1CCCCC1
• InChI: InChI=1S/C17H20N4O2/c1-22-13-8-11-12(9-14(13)23-2)20-16-15(11)18-10-19-17(16)21-6-4-3-5-7-21/h8-10,20H,3-7H2,1-2H3
• InChIKey: JEBGGGJLNDSORP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}piperidine
• IUPAC Traditional name: 1-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}piperidine

Database IDs

• PubChem SID: 164246955
• PubChem CID: 905568

CALCULATED PROPERTIES

• Acid pKa: 12.342356
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7705994
• LogD (pH = 7.4): 2.7904866
• Log P: 2.7907507
• Molar Refractivity: 89.575 cm^3
• Polarizability: 35.924606 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds