6-{8-bromo-5H-pyrimido[5,4-b]indol-4-yl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase ID: 188880
• Molecular Formular: C20H23BrN4
• Molecular Mass: 399.32742
• Monoisotopic Mass: 398.11060876
• SMILES: c12c(N3C4CC(C3)(CC(C4)(C)C)C)ncnc2c2c([nH]1)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)c1ncnc(c1[nH]2)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C20H23BrN4/c1-19(2)7-13-8-20(3,9-19)10-25(13)18-17-16(22-11-23-18)14-6-12(21)4-5-15(14)24-17/h4-6,11,13,24H,7-10H2,1-3H3
• InChIKey: SVOSNJBUJWLCSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{8-bromo-5H-pyrimido[5,4-b]indol-4-yl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: 6-{8-bromo-5H-pyrimido[5,4-b]indol-4-yl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

Database IDs

• PubChem SID: 164244790
• PubChem CID: 3378278

CALCULATED PROPERTIES

• Acid pKa: 12.227978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.235049
• LogD (pH = 7.4): 5.235675
• Log P: 5.2356887
• Molar Refractivity: 104.7044 cm^3
• Polarizability: 42.000893 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds