6-tert-butyl-N,1-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 626977
• Molecular Formular: C15H21N7S
• Molecular Mass: 331.43914
• Monoisotopic Mass: 331.15791471
• SMILES: c12c(nc(nc1N(Cc1c(nns1)C)C)C(C)(C)C)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C(C)(C)C)Cc1snnc1C
• InChI: InChI=1S/C15H21N7S/c1-9-11(23-20-19-9)8-21(5)12-10-7-16-22(6)13(10)18-14(17-12)15(2,3)4/h7H,8H2,1-6H3
• InChIKey: OGRJTPPGDJTNJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.3212118
• LogD (pH = 7.4): 3.3706849
• Log P: 3.3713539
• Molar Refractivity: 104.2611 cm^3
• Polarizability: 34.36489 Å^3
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.99
• LOG S: -3.32
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 4