3-(3-methoxypropyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 187502
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: c12c(ncn(c2=O)CCCOC)c2c([nH]1)cccc2
• Canonical SMILES: COCCCn1cnc2c(c1=O)[nH]c1c2cccc1
• InChI: InChI=1S/C14H15N3O2/c1-19-8-4-7-17-9-15-12-10-5-2-3-6-11(10)16-13(12)14(17)18/h2-3,5-6,9,16H,4,7-8H2,1H3
• InChIKey: LUMCMIPGZRWHCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243412
• PubChem CID: 1765119

CALCULATED PROPERTIES

• Acid pKa: 11.067398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.97911805
• LogD (pH = 7.4): 0.98007005
• Log P: 0.9801652
• Molar Refractivity: 74.669 cm^3
• Polarizability: 28.252058 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds