5-[1-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 627953
• Molecular Formular: C11H14N8S
• Molecular Mass: 290.34746
• Monoisotopic Mass: 290.10621349
• SMILES: c12c(c(nc(n1)C)NC(c1sc(nn1)N)C)cnn2C
• Canonical SMILES: Cc1nc(NC(c2nnc(s2)N)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C11H14N8S/c1-5(10-17-18-11(12)20-10)14-8-7-4-13-19(3)9(7)16-6(2)15-8/h4-5H,1-3H3,(H2,12,18)(H,14,15,16)
• InChIKey: SEPDFHUTRGNBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.10837
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.19982746
• LogD (pH = 7.4): 0.37960485
• Log P: 0.3824609
• Molar Refractivity: 90.9761 cm^3
• Polarizability: 28.256828 Å^3
• Polar Surface Area: 107.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.02
• LOG S: -2.61
• Polar Surface Area: 107.43 Å^2
• Rotatable Bonds: 3