1,3,3-trimethyl-6-{5H-pyrimido[5,4-b]indol-4-yl}-6-azabicyclo[3.2.1]octane

• ChemBase ID: 199291
• Molecular Formular: C20H24N4
• Molecular Mass: 320.43136
• Monoisotopic Mass: 320.20009679
• SMILES: c12c(N3C4CC(C3)(CC(C4)(C)C)C)ncnc2c2c([nH]1)cccc2
• Canonical SMILES: CC1(C)CC2CC(C1)(C)CN2c1ncnc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C20H24N4/c1-19(2)8-13-9-20(3,10-19)11-24(13)18-17-16(21-12-22-18)14-6-4-5-7-15(14)23-17/h4-7,12-13,23H,8-11H2,1-3H3
• InChIKey: QIOBAEDFAIGJNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3-trimethyl-6-{5H-pyrimido[5,4-b]indol-4-yl}-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: 1,3,3-trimethyl-6-{5H-pyrimido[5,4-b]indol-4-yl}-6-azabicyclo[3.2.1]octane

Database IDs

• PubChem SID: 164255201
• PubChem CID: 3445896

CALCULATED PROPERTIES

• Acid pKa: 12.314613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4657235
• LogD (pH = 7.4): 4.466916
• Log P: 4.466936
• Molar Refractivity: 97.0816 cm^3
• Polarizability: 39.454273 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds