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

• ChemBase ID: 186778
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c12c(ncn(c2=O)CCCN(C)C)c2c([nH]1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)CCCN(C)C
• InChI: InChI=1S/C16H20N4O2/c1-19(2)7-4-8-20-10-17-14-12-9-11(22-3)5-6-13(12)18-15(14)16(20)21/h5-6,9-10,18H,4,7-8H2,1-3H3
• InChIKey: QDNXWCVIOUUSAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242688
• PubChem CID: 933162

CALCULATED PROPERTIES

• Acid pKa: 11.326971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.436289
• LogD (pH = 7.4): -1.0036613
• Log P: 0.888114
• Molar Refractivity: 88.1078 cm^3
• Polarizability: 33.446156 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds