4-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}morpholine

• ChemBase ID: 191034
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c12[nH]c3c(c2ncnc1N1CCOCC1)cc(c(c3)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncnc1N1CCOCC1
• InChI: InChI=1S/C16H18N4O3/c1-21-12-7-10-11(8-13(12)22-2)19-15-14(10)17-9-18-16(15)20-3-5-23-6-4-20/h7-9,19H,3-6H2,1-2H3
• InChIKey: SFASOIGGXINFTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}morpholine
• IUPAC Traditional name: 4-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}morpholine

Database IDs

• PubChem SID: 164246944
• PubChem CID: 905565

CALCULATED PROPERTIES

• Acid pKa: 12.325408
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7034782
• LogD (pH = 7.4): 1.7216427
• Log P: 1.721884
• Molar Refractivity: 86.5075 cm^3
• Polarizability: 34.758163 Å^3
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds