3-[2-(1H-imidazol-4-yl)ethyl]-8-methoxy-5-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 208675
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c12c(c3c(n1C)ccc(c3)OC)ncn(c2=O)CCc1nc[nH]c1
• Canonical SMILES: COc1ccc2c(c1)c1ncn(c(=O)c1n2C)CCc1c[nH]cn1
• InChI: InChI=1S/C17H17N5O2/c1-21-14-4-3-12(24-2)7-13(14)15-16(21)17(23)22(10-20-15)6-5-11-8-18-9-19-11/h3-4,7-10H,5-6H2,1-2H3,(H,18,19)
• InChIKey: OVDNTHVEGUYUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1H-imidazol-4-yl)ethyl]-8-methoxy-5-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-[2-(1H-imidazol-4-yl)ethyl]-8-methoxy-5-methylpyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164264585
• PubChem CID: 1784974

CALCULATED PROPERTIES

• Acid pKa: 13.101631
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16824396
• LogD (pH = 7.4): 0.9056943
• Log P: 0.9576735
• Molar Refractivity: 91.8646 cm^3
• Polarizability: 34.56469 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds