8-methoxy-N-[(2-methoxyphenyl)methyl]-5H-pyrimido[5,4-b]indol-4-amine

• ChemBase ID: 189451
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c12[nH]c3c(c1ncnc2NCc1c(OC)cccc1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncnc(c1[nH]2)NCc1ccccc1OC
• InChI: InChI=1S/C19H18N4O2/c1-24-13-7-8-15-14(9-13)17-18(23-15)19(22-11-21-17)20-10-12-5-3-4-6-16(12)25-2/h3-9,11,23H,10H2,1-2H3,(H,20,21,22)
• InChIKey: GYBSFRWPNWYBLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245361
• PubChem CID: 904852

CALCULATED PROPERTIES

• Acid pKa: 12.5110035
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0261846
• LogD (pH = 7.4): 3.0295458
• Log P: 3.0295918
• Molar Refractivity: 97.8108 cm^3
• Polarizability: 38.903236 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds