diethyl[2-({5H-pyrimido[5,4-b]indol-4-yl}amino)ethyl]amine

• ChemBase ID: 188821
• Molecular Formular: C16H21N5
• Molecular Mass: 283.37144
• Monoisotopic Mass: 283.1796957
• SMILES: c12[nH]c3c(c1ncnc2NCCN(CC)CC)cccc3
• Canonical SMILES: CCN(CCNc1ncnc2c1[nH]c1c2cccc1)CC
• InChI: InChI=1S/C16H21N5/c1-3-21(4-2)10-9-17-16-15-14(18-11-19-16)12-7-5-6-8-13(12)20-15/h5-8,11,20H,3-4,9-10H2,1-2H3,(H,17,18,19)
• InChIKey: XHUVIOFDVNVQHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl[2-({5H-pyrimido[5,4-b]indol-4-yl}amino)ethyl]amine
• IUPAC Traditional name: diethyl(2-{5H-pyrimido[5,4-b]indol-4-ylamino}ethyl)amine

Database IDs

• PubChem SID: 164244731
• PubChem CID: 904659

CALCULATED PROPERTIES

• Acid pKa: 12.390221
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9744721
• LogD (pH = 7.4): 0.4527768
• Log P: 2.3527217
• Molar Refractivity: 87.7881 cm^3
• Polarizability: 35.071003 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds