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

• ChemBase ID: 624802
• Molecular Formular: C17H17N7S
• Molecular Mass: 351.42878
• Monoisotopic Mass: 351.12661458
• SMILES: n12c(nc(cc1NCCc1sc(nn1)N)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCc1nnc(s1)N)c1ccccc1
• InChI: InChI=1S/C17H17N7S/c1-11-9-15-20-13(12-5-3-2-4-6-12)10-14(24(15)23-11)19-8-7-16-21-22-17(18)25-16/h2-6,9-10,19H,7-8H2,1H3,(H2,18,22)
• InChIKey: PWPNCBREFXWNQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.973736
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.044165
• LogD (pH = 7.4): 2.0445056
• Log P: 2.0445101
• Molar Refractivity: 110.7203 cm^3
• Polarizability: 37.472275 Å^3
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.57
• LOG S: -3.96
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 5