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

• ChemBase ID: 189575
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c12[nH]c3c(c1ncnc2NCCc1cc(c(cc1)OC)OC)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncnc(c1[nH]2)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H22N4O3/c1-26-14-5-6-16-15(11-14)19-20(25-16)21(24-12-23-19)22-9-8-13-4-7-17(27-2)18(10-13)28-3/h4-7,10-12,25H,8-9H2,1-3H3,(H,22,23,24)
• InChIKey: QMQIRIAFXDQSNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245485
• PubChem CID: 1795539

CALCULATED PROPERTIES

• Acid pKa: 12.526964
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1568525
• LogD (pH = 7.4): 3.1605318
• Log P: 3.1605818
• Molar Refractivity: 109.029 cm^3
• Polarizability: 43.166576 Å^3
• Polar Surface Area: 81.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds