N-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-N-methyl-5H-pyrimido[5,4-b]indol-4-amine

• ChemBase ID: 199231
• Molecular Formular: C23H26N4O4
• Molecular Mass: 422.47694
• Monoisotopic Mass: 422.19540533
• SMILES: c12[nH]c3c(c1ncnc2N(CCc1cc(c(cc1)OC)OC)C)cc(c(c3)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CCN(c1ncnc2c1[nH]c1c2cc(c(c1)OC)OC)C
• InChI: InChI=1S/C23H26N4O4/c1-27(9-8-14-6-7-17(28-2)18(10-14)29-3)23-22-21(24-13-25-23)15-11-19(30-4)20(31-5)12-16(15)26-22/h6-7,10-13,26H,8-9H2,1-5H3
• InChIKey: RWMAEIZTBGWLHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-N-methyl-5H-pyrimido[5,4-b]indol-4-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-N-methyl-5H-pyrimido[5,4-b]indol-4-amine

Database IDs

• PubChem SID: 164255141
• PubChem CID: 1754712

CALCULATED PROPERTIES

• Acid pKa: 12.353382
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.6169047
• LogD (pH = 7.4): 3.6378975
• Log P: 3.6381762
• Molar Refractivity: 119.727 cm^3
• Polarizability: 47.513348 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds