3-(oxolan-2-ylmethyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 186622
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: c12c(ncn(c1=O)CC1OCCC1)c1c([nH]2)cccc1
• Canonical SMILES: O=c1n(cnc2c1[nH]c1c2cccc1)CC1CCCO1
• InChI: InChI=1S/C15H15N3O2/c19-15-14-13(11-5-1-2-6-12(11)17-14)16-9-18(15)8-10-4-3-7-20-10/h1-2,5-6,9-10,17H,3-4,7-8H2
• InChIKey: RQTMUULSSSPPBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-2-ylmethyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-(oxolan-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164242532
• PubChem CID: 3768185

CALCULATED PROPERTIES

• Acid pKa: 11.063405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3850992
• LogD (pH = 7.4): 1.3856789
• Log P: 1.38577
• Molar Refractivity: 77.0148 cm^3
• Polarizability: 29.364908 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds