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

• ChemBase ID: 186716
• Molecular Formular: C21H26N4
• Molecular Mass: 334.45794
• Monoisotopic Mass: 334.21574685
• SMILES: c12c(N3C4CC(C3)(CC(C4)(C)C)C)ncnc2c2c([nH]1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c1ncnc(c1[nH]2)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C21H26N4/c1-13-5-6-16-15(7-13)17-18(24-16)19(23-12-22-17)25-11-21(4)9-14(25)8-20(2,3)10-21/h5-7,12,14,24H,8-11H2,1-4H3
• InChIKey: AQZQOIMXUHPLBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242626
• PubChem CID: 3716905

CALCULATED PROPERTIES

• Acid pKa: 12.466445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9785733
• LogD (pH = 7.4): 4.9803314
• Log P: 4.980357
• Molar Refractivity: 102.1228 cm^3
• Polarizability: 41.217876 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