1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 466886
• Molecular Formular: C20H21N7
• Molecular Mass: 359.42764
• Monoisotopic Mass: 359.18584371
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NCc1ncc(nc1)C)cnn2C
• Canonical SMILES: Cc1cnc(cn1)CNc1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C20H21N7/c1-14-10-22-16(11-21-14)12-23-19-17-13-24-27(2)20(17)26-18(25-19)9-8-15-6-4-3-5-7-15/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,23,25,26)
• InChIKey: XICRYWHXKDMFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-methyl-N-[(5-methyl-2-pyrazinyl)methyl]-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.61917
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2342849
• LogD (pH = 7.4): 2.3720622
• Log P: 2.3741367
• Molar Refractivity: 116.7287 cm^3
• Polarizability: 39.617573 Å^3
• Polar Surface Area: 81.41 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: 2.0
• LOG S: -3.53
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 6