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

• ChemBase ID: 186766
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: c12[nH]c3c(c2ncnc1N1CCCC1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncnc(c1[nH]2)N1CCCC1
• InChI: InChI=1S/C15H16N4O/c1-20-10-4-5-12-11(8-10)13-14(18-12)15(17-9-16-13)19-6-2-3-7-19/h4-5,8-9,18H,2-3,6-7H2,1H3
• InChIKey: PJGLWFUXAHBEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242676
• PubChem CID: 933148

CALCULATED PROPERTIES

• Acid pKa: 12.462554
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5011804
• LogD (pH = 7.4): 2.5038161
• Log P: 2.5038533
• Molar Refractivity: 78.5108 cm^3
• Polarizability: 31.588274 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