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

• ChemBase ID: 191958
• Molecular Formular: C18H16N4O3
• Molecular Mass: 336.34464
• Monoisotopic Mass: 336.12224039
• SMILES: c12c(c3c([nH]2)cc(c(c3)OC)OC)ncn(c1=O)Cc1ncccc1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncn(c1=O)Cc1ccccn1
• InChI: InChI=1S/C18H16N4O3/c1-24-14-7-12-13(8-15(14)25-2)21-17-16(12)20-10-22(18(17)23)9-11-5-3-4-6-19-11/h3-8,10,21H,9H2,1-2H3
• InChIKey: UIRSCAJTNOVFLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247868
• PubChem CID: 906011

CALCULATED PROPERTIES

• Acid pKa: 11.291332
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2368501
• LogD (pH = 7.4): 1.2400209
• Log P: 1.240111
• Molar Refractivity: 93.62 cm^3
• Polarizability: 35.766018 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds