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

• ChemBase ID: 189315
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: c12[nH]c3c(c1ncnc2NCCc1c(OC)cccc1)cccc3
• Canonical SMILES: COc1ccccc1CCNc1ncnc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C19H18N4O/c1-24-16-9-5-2-6-13(16)10-11-20-19-18-17(21-12-22-19)14-7-3-4-8-15(14)23-18/h2-9,12,23H,10-11H2,1H3,(H,20,21,22)
• InChIKey: HNODEQFJBFYGGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245225
• PubChem CID: 904812

CALCULATED PROPERTIES

• Acid pKa: 12.393236
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4740992
• LogD (pH = 7.4): 3.4758976
• Log P: 3.4759243
• Molar Refractivity: 96.1026 cm^3
• Polarizability: 38.195843 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds