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

• ChemBase ID: 186617
• Molecular Formular: C14H15N3O
• Molecular Mass: 241.2884
• Monoisotopic Mass: 241.12151212
• SMILES: c12c(ncn(c1=O)CC(C)C)c1c([nH]2)cccc1
• Canonical SMILES: CC(Cn1cnc2c(c1=O)[nH]c1c2cccc1)C
• InChI: InChI=1S/C14H15N3O/c1-9(2)7-17-8-15-12-10-5-3-4-6-11(10)16-13(12)14(17)18/h3-6,8-9,16H,7H2,1-2H3
• InChIKey: GMBGPRWPVUMHGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242527
• PubChem CID: 933096

CALCULATED PROPERTIES

• Acid pKa: 11.067107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.210074
• LogD (pH = 7.4): 2.2113843
• Log P: 2.2114842
• Molar Refractivity: 72.5043 cm^3
• Polarizability: 27.571 Å^3
• Polar Surface Area: 48.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds