3-[2-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 539646
• Molecular Formular: C14H20N8O
• Molecular Mass: 316.3616
• Monoisotopic Mass: 316.1760073
• SMILES: c12nc(nc(c1cnn2C)NCCc1[nH]c(=O)[nH]n1)C(C)(C)C
• Canonical SMILES: O=c1[nH]nc([nH]1)CCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C14H20N8O/c1-14(2,3)12-18-10(8-7-16-22(4)11(8)19-12)15-6-5-9-17-13(23)21-20-9/h7H,5-6H2,1-4H3,(H,15,18,19)(H2,17,20,21,23)
• InChIKey: LPKQFFMYXJFNPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[2-({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{2-[(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.554815
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.3434222
• LogD (pH = 7.4): 2.3156397
• Log P: 2.3438935
• Molar Refractivity: 98.046 cm^3
• Polarizability: 32.135433 Å^3
• Polar Surface Area: 109.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.22
• LOG S: -2.63
• Polar Surface Area: 117.17 Å^2
• Rotatable Bonds: 5