3-[2-(1H-imidazol-4-yl)ethyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 187054
• Molecular Formular: C15H13N5O
• Molecular Mass: 279.29662
• Monoisotopic Mass: 279.11201006
• SMILES: c12c(ncn(c1=O)CCc1nc[nH]c1)c1c([nH]2)cccc1
• Canonical SMILES: O=c1n(CCc2c[nH]cn2)cnc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C15H13N5O/c21-15-14-13(11-3-1-2-4-12(11)19-14)18-9-20(15)6-5-10-7-16-8-17-10/h1-4,7-9,19H,5-6H2,(H,16,17)
• InChIKey: DEMSCJBXAZJNEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1H-imidazol-4-yl)ethyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-[2-(1H-imidazol-4-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164242964
• PubChem CID: 933270

CALCULATED PROPERTIES

• Acid pKa: 11.06295
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.10185266
• LogD (pH = 7.4): 0.8395959
• Log P: 0.8916687
• Molar Refractivity: 80.5047 cm^3
• Polarizability: 30.284742 Å^3
• Polar Surface Area: 77.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds