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

• ChemBase ID: 561857
• Molecular Formular: C17H17N7S
• Molecular Mass: 351.42878
• Monoisotopic Mass: 351.12661458
• SMILES: n12c(nc(cc1NCCCc1sc(nn1)N)c1ccccc1)ccn2
• Canonical SMILES: Nc1nnc(s1)CCCNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C17H17N7S/c18-17-23-22-16(25-17)7-4-9-19-15-11-13(12-5-2-1-3-6-12)21-14-8-10-20-24(14)15/h1-3,5-6,8,10-11,19H,4,7,9H2,(H2,18,23)
• InChIKey: FAWYTQFYVHVJMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.043937
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2017379
• LogD (pH = 7.4): 2.2018003
• Log P: 2.201801
• Molar Refractivity: 110.8838 cm^3
• Polarizability: 37.551678 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: 2.44
• LOG S: -3.85
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 6