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

• ChemBase ID: 188823
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c12[nH]c3c(c1ncnc2NCCc1cc(c(cc1)OC)OC)cc(cc3)C
• Canonical SMILES: COc1cc(CCNc2ncnc3c2[nH]c2c3cc(cc2)C)ccc1OC
• InChI: InChI=1S/C21H22N4O2/c1-13-4-6-16-15(10-13)19-20(25-16)21(24-12-23-19)22-9-8-14-5-7-17(26-2)18(11-14)27-3/h4-7,10-12,25H,8-9H2,1-3H3,(H,22,23,24)
• InChIKey: FNJOTEMEILKMHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244733
• PubChem CID: 1789045

CALCULATED PROPERTIES

• Acid pKa: 12.545104
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8289878
• LogD (pH = 7.4): 3.8316379
• Log P: 3.8316746
• Molar Refractivity: 107.607 cm^3
• Polarizability: 42.439518 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds