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

• ChemBase ID: 209870
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c12c(c3c(n1C)ccc(c3)C)ncn(c2=O)CCc1nc[nH]c1
• Canonical SMILES: Cc1ccc2c(c1)c1ncn(c(=O)c1n2C)CCc1c[nH]cn1
• InChI: InChI=1S/C17H17N5O/c1-11-3-4-14-13(7-11)15-16(21(14)2)17(23)22(10-20-15)6-5-12-8-18-9-19-12/h3-4,7-10H,5-6H2,1-2H3,(H,18,19)
• InChIKey: UJWYVGIUPAOLAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265780
• PubChem CID: 1788528

CALCULATED PROPERTIES

• Acid pKa: 13.101631
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8392516
• LogD (pH = 7.4): 1.5767858
• Log P: 1.6287662
• Molar Refractivity: 90.4426 cm^3
• Polarizability: 33.809383 Å^3
• Polar Surface Area: 66.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds