3-[2-(dimethylamino)ethyl]-8-methoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 186281
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c12c(ncn(c2=O)CCN(C)C)c2c([nH]1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)CCN(C)C
• InChI: InChI=1S/C15H18N4O2/c1-18(2)6-7-19-9-16-13-11-8-10(21-3)4-5-12(11)17-14(13)15(19)20/h4-5,8-9,17H,6-7H2,1-3H3
• InChIKey: XIUNXJMOUNIEEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242191
• PubChem CID: 932877

CALCULATED PROPERTIES

• Acid pKa: 11.319233
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9116468
• LogD (pH = 7.4): -0.14075729
• Log P: 0.8281542
• Molar Refractivity: 83.2424 cm^3
• Polarizability: 31.603682 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds