N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-5H-pyrimido[5,4-b]indol-4-amine

• ChemBase ID: 199281
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c12[nH]c3c(c1ncnc2NCCc1cc(c(cc1)OC)OC)c(OC)ccc3
• Canonical SMILES: COc1cc(CCNc2ncnc3c2[nH]c2c3c(OC)ccc2)ccc1OC
• InChI: InChI=1S/C21H22N4O3/c1-26-15-8-7-13(11-17(15)28-3)9-10-22-21-20-19(23-12-24-21)18-14(25-20)5-4-6-16(18)27-2/h4-8,11-12,25H,9-10H2,1-3H3,(H,22,23,24)
• InChIKey: UTNTWWMWGWURRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-5H-pyrimido[5,4-b]indol-4-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-5H-pyrimido[5,4-b]indol-4-amine

Database IDs

• PubChem SID: 164255191
• PubChem CID: 1754843

CALCULATED PROPERTIES

• Acid pKa: 12.513007
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1494129
• LogD (pH = 7.4): 3.1604364
• Log P: 3.1605818
• Molar Refractivity: 109.029 cm^3
• Polarizability: 43.17067 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