N-[2-(2,3-dimethoxyphenyl)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 354698
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c12c(c(nc(n1)C)NCCc1c(c(OC)ccc1)OC)cnn2C
• Canonical SMILES: COc1c(CCNc2nc(C)nc3c2cnn3C)cccc1OC
• InChI: InChI=1S/C17H21N5O2/c1-11-20-16(13-10-19-22(2)17(13)21-11)18-9-8-12-6-5-7-14(23-3)15(12)24-4/h5-7,10H,8-9H2,1-4H3,(H,18,20,21)
• InChIKey: QYAYSBFOCFNAHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dimethoxyphenyl)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(2,3-dimethoxyphenyl)ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-(2,3-dimethoxyphenyl)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.31405
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.137293
• LogD (pH = 7.4): 2.1376035
• Log P: 2.1376073
• Molar Refractivity: 105.3317 cm^3
• Polarizability: 35.094727 Å^3
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.14
• LOG S: -3.42
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 6