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

• ChemBase ID: 658992
• Molecular Formular: C10H13N7S2
• Molecular Mass: 295.38712
• Monoisotopic Mass: 295.06738545
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1sc(nn1)N)C
• Canonical SMILES: Nc1nnc(s1)C(Nc1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C10H13N7S2/c1-4-6-7(17(3)16-4)13-10(18-6)12-5(2)8-14-15-9(11)19-8/h5H,1-3H3,(H2,11,15)(H,12,13)
• InChIKey: FPYOAKWCRSNXQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.484065
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8370356
• LogD (pH = 7.4): 0.8375074
• Log P: 0.8375169
• Molar Refractivity: 88.4312 cm^3
• Polarizability: 27.87231 Å^3
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -2.45
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 3