1-{8-methoxy-5H-pyrimido[5,4-b]indol-4-yl}-3,3-dimethylpiperidine

• ChemBase ID: 186919
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c12[nH]c3c(c2ncnc1N1CC(CCC1)(C)C)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncnc(c1[nH]2)N1CCCC(C1)(C)C
• InChI: InChI=1S/C18H22N4O/c1-18(2)7-4-8-22(10-18)17-16-15(19-11-20-17)13-9-12(23-3)5-6-14(13)21-16/h5-6,9,11,21H,4,7-8,10H2,1-3H3
• InChIKey: SWELHKRMLMQOSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-methoxy-5H-pyrimido[5,4-b]indol-4-yl}-3,3-dimethylpiperidine
• IUPAC Traditional name: 1-{8-methoxy-5H-pyrimido[5,4-b]indol-4-yl}-3,3-dimethylpiperidine

Database IDs

• PubChem SID: 164242829
• PubChem CID: 933214

CALCULATED PROPERTIES

• Acid pKa: 12.460626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6887524
• LogD (pH = 7.4): 3.6913588
• Log P: 3.6913955
• Molar Refractivity: 91.9815 cm^3
• Polarizability: 37.12779 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds