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

• ChemBase ID: 691252
• Molecular Formular: C15H21N7S
• Molecular Mass: 331.43914
• Monoisotopic Mass: 331.15791471
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCCc1sc(nn1)N)CC
• Canonical SMILES: CCc1cc(NCCCc2nnc(s2)N)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H21N7S/c1-4-11-8-12(22-14(18-11)9(2)10(3)21-22)17-7-5-6-13-19-20-15(16)23-13/h8,17H,4-7H2,1-3H3,(H2,16,20)
• InChIKey: ABKSJWNQOIWFHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.043937
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6450752
• LogD (pH = 7.4): 1.6454186
• Log P: 1.6454229
• Molar Refractivity: 104.9707 cm^3
• Polarizability: 33.77581 Å^3
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.54
• LOG S: -3.79
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 6