3-[2-(diethylamino)ethyl]-7,8-dimethoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 191392
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c12c(c3c([nH]1)cc(c(c3)OC)OC)ncn(c2=O)CCN(CC)CC
• Canonical SMILES: CCN(CCn1cnc2c(c1=O)[nH]c1c2cc(c(c1)OC)OC)CC
• InChI: InChI=1S/C18H24N4O3/c1-5-21(6-2)7-8-22-11-19-16-12-9-14(24-3)15(25-4)10-13(12)20-17(16)18(22)23/h9-11,20H,5-8H2,1-4H3
• InChIKey: XVEKKPVCMNCLIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(diethylamino)ethyl]-7,8-dimethoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 3-[2-(diethylamino)ethyl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164247302
• PubChem CID: 905618

CALCULATED PROPERTIES

• Acid pKa: 11.303122
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7460392
• LogD (pH = 7.4): -0.096149385
• Log P: 1.3840989
• Molar Refractivity: 99.2028 cm^3
• Polarizability: 37.805416 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds