1,6-dimethyl-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 470081
• Molecular Formular: C18H20N8
• Molecular Mass: 348.405
• Monoisotopic Mass: 348.18109268
• SMILES: c12c(c(nc(n1)C)NCc1n(cnn1)CCc1ccccc1)cnn2C
• Canonical SMILES: Cc1nc(NCc2nncn2CCc2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H20N8/c1-13-22-17(15-10-21-25(2)18(15)23-13)19-11-16-24-20-12-26(16)9-8-14-6-4-3-5-7-14/h3-7,10,12H,8-9,11H2,1-2H3,(H,19,22,23)
• InChIKey: FUJKPJPGGNIPAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.875008
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1993597
• LogD (pH = 7.4): 1.3871084
• Log P: 1.3901198
• Molar Refractivity: 114.4126 cm^3
• Polarizability: 37.34404 Å^3
• Polar Surface Area: 86.34 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: 1.37
• LOG S: -2.91
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 6