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

• ChemBase ID: 186824
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c12[nH]c3c(c1ncnc2N(CCc1cc(c(cc1)OC)OC)C)cc(cc3)C
• Canonical SMILES: COc1cc(CCN(c2ncnc3c2[nH]c2c3cc(cc2)C)C)ccc1OC
• InChI: InChI=1S/C22H24N4O2/c1-14-5-7-17-16(11-14)20-21(25-17)22(24-13-23-20)26(2)10-9-15-6-8-18(27-3)19(12-15)28-4/h5-8,11-13,25H,9-10H2,1-4H3
• InChIKey: QSECPUCDLMYCME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242734
• PubChem CID: 1756866

CALCULATED PROPERTIES

• Acid pKa: 12.491656
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4648876
• LogD (pH = 7.4): 4.4669113
• Log P: 4.4669404
• Molar Refractivity: 111.8418 cm^3
• Polarizability: 44.285522 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds