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

• ChemBase ID: 328832
• Molecular Formular: C12H15N7S
• Molecular Mass: 289.3594
• Monoisotopic Mass: 289.11096452
• SMILES: n12c(nc(cc1NCCCc1sc(nn1)N)C)ccn2
• Canonical SMILES: Cc1cc(NCCCc2nnc(s2)N)n2c(n1)ccn2
• InChI: InChI=1S/C12H15N7S/c1-8-7-10(19-9(16-8)4-6-15-19)14-5-2-3-11-17-18-12(13)20-11/h4,6-7,14H,2-3,5H2,1H3,(H2,13,18)
• InChIKey: AYVQZCPLRLEODS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.043937
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.30002004
• LogD (pH = 7.4): 0.3000946
• Log P: 0.30009556
• Molar Refractivity: 90.7111 cm^3
• Polarizability: 28.438114 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: 1.08
• LOG S: -2.23
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 5