5-[2-({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 695746
• Molecular Formular: C12H16N8S
• Molecular Mass: 304.37404
• Monoisotopic Mass: 304.12186355
• SMILES: c12c(c(nc(n2)C)NCCc2sc(nn2)N)c(nn1C)C
• Canonical SMILES: Nc1nnc(s1)CCNc1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C12H16N8S/c1-6-9-10(14-5-4-8-17-18-12(13)21-8)15-7(2)16-11(9)20(3)19-6/h4-5H2,1-3H3,(H2,13,18)(H,14,15,16)
• InChIKey: ULMRKDZJWATXMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[2-({trimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.973656
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.24914233
• LogD (pH = 7.4): 0.2494691
• Log P: 0.24947329
• Molar Refractivity: 95.7731 cm^3
• Polarizability: 29.930603 Å^3
• Polar Surface Area: 107.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.39
• LOG S: -1.75
• Polar Surface Area: 107.43 Å^2
• Rotatable Bonds: 4