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

• ChemBase ID: 547541
• Molecular Formular: C17H26N8O
• Molecular Mass: 358.44134
• Monoisotopic Mass: 358.22295749
• SMILES: c12c(nc(nc1N(Cc1n(cnn1)CCOC)C)C(C)(C)C)n(nc2)C
• Canonical SMILES: COCCn1cnnc1CN(c1nc(nc2c1cnn2C)C(C)(C)C)C
• InChI: InChI=1S/C17H26N8O/c1-17(2,3)16-20-14(12-9-19-24(5)15(12)21-16)23(4)10-13-22-18-11-25(13)7-8-26-6/h9,11H,7-8,10H2,1-6H3
• InChIKey: WQTJMXBBUVJVFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.644135
• LogD (pH = 7.4): 1.6916101
• Log P: 1.6922505
• Molar Refractivity: 114.0257 cm^3
• Polarizability: 37.74687 Å^3
• Polar Surface Area: 86.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.05
• LOG S: -3.08
• Polar Surface Area: 86.78 Å^2
• Rotatable Bonds: 7