5-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 483847
• Molecular Formular: C13H17N7S
• Molecular Mass: 303.38598
• Monoisotopic Mass: 303.12661458
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCc1sc(nn1)N)C
• Canonical SMILES: Nc1nnc(s1)CCNc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C13H17N7S/c1-7-6-10(15-5-4-11-17-18-13(14)21-11)20-12(16-7)8(2)9(3)19-20/h6,15H,4-5H2,1-3H3,(H2,14,18)
• InChIKey: WDQMPKNJWIOZNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.973736
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6558768
• LogD (pH = 7.4): 0.6562215
• Log P: 0.6562259
• Molar Refractivity: 95.5888 cm^3
• Polarizability: 30.114042 Å^3
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -2.84
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 4