3-(2-hydroxyethyl)-8-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 186560
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c12c(ncn(c2=O)CCO)c2c([nH]1)ccc(c2)C
• Canonical SMILES: OCCn1cnc2c(c1=O)[nH]c1c2cc(cc1)C
• InChI: InChI=1S/C13H13N3O2/c1-8-2-3-10-9(6-8)11-12(15-10)13(18)16(4-5-17)7-14-11/h2-3,6-7,15,17H,4-5H2,1H3
• InChIKey: CHRAWEFLKTTWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethyl)-8-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-(2-hydroxyethyl)-8-methyl-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164242470
• PubChem CID: 933072

CALCULATED PROPERTIES

• Acid pKa: 11.282885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7900106
• LogD (pH = 7.4): 0.7904443
• Log P: 0.79050034
• Molar Refractivity: 70.0936 cm^3
• Polarizability: 26.259205 Å^3
• Polar Surface Area: 68.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds