dimethyl[2-({1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]amine dihydrochloride

• ChemBase ID: 192224
• Molecular Formular: C15H20Cl2N6
• Molecular Mass: 355.2655
• Monoisotopic Mass: 354.11265003
• SMILES: n1(c2c(cn1)c(ncn2)NCCN(C)C)c1ccccc1.Cl.Cl
• Canonical SMILES: CN(CCNc1ncnc2c1cnn2c1ccccc1)C.Cl.Cl
• InChI: InChI=1S/C15H18N6.2ClH/c1-20(2)9-8-16-14-13-10-19-21(15(13)18-11-17-14)12-6-4-3-5-7-12;;/h3-7,10-11H,8-9H2,1-2H3,(H,16,17,18);2*1H
• InChIKey: OVDPXLQLONZBKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[2-({1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]amine dihydrochloride
• IUPAC Traditional name: dimethyl[2-({1-phenylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]amine dihydrochloride

Database IDs

• PubChem SID: 164248134
• PubChem CID: 52993739

CALCULATED PROPERTIES

• Acid pKa: 18.329039
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6298971
• LogD (pH = 7.4): 0.27238515
• Log P: 1.607774
• Molar Refractivity: 85.8907 cm^3
• Polarizability: 32.506718 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Derivatives & analogs of Natural Compounds