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

• ChemBase ID: 194933
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c12[nH]c3c(c1ncnc2N(CCc1cc(c(cc1)OC)OC)C)cccc3
• Canonical SMILES: COc1cc(ccc1OC)CCN(c1ncnc2c1[nH]c1c2cccc1)C
• InChI: InChI=1S/C21H22N4O2/c1-25(11-10-14-8-9-17(26-2)18(12-14)27-3)21-20-19(22-13-23-21)15-6-4-5-7-16(15)24-20/h4-9,12-13,24H,10-11H2,1-3H3
• InChIKey: AOIRXZKQQOJDKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250843
• PubChem CID: 1798484

CALCULATED PROPERTIES

• Acid pKa: 12.339816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.952124
• LogD (pH = 7.4): 3.953497
• Log P: 3.9535189
• Molar Refractivity: 106.8006 cm^3
• Polarizability: 42.52126 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