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

• ChemBase ID: 491432
• Molecular Formular: C19H21N7
• Molecular Mass: 347.41694
• Monoisotopic Mass: 347.18584371
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NCc1n[nH]c(c1)C)cnn2C
• Canonical SMILES: Cc1[nH]nc(c1)CNc1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C19H21N7/c1-13-10-15(25-24-13)11-20-18-16-12-21-26(2)19(16)23-17(22-18)9-8-14-6-4-3-5-7-14/h3-7,10,12H,8-9,11H2,1-2H3,(H,24,25)(H,20,22,23)
• InChIKey: AKUQOPAKCLSOIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.481223
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9647136
• LogD (pH = 7.4): 3.102533
• Log P: 3.104608
• Molar Refractivity: 115.2881 cm^3
• Polarizability: 38.215523 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -3.94
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 6