N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 645194
• Molecular Formular: C15H19N7OS
• Molecular Mass: 345.42266
• Monoisotopic Mass: 345.13717926
• SMILES: c12n(nc(c1C(=O)NC(c1sc(nn1)N)(C)C)C)c(cc(n2)C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1c(C)nn2c1nc(C)cc2C)(C)C
• InChI: InChI=1S/C15H19N7OS/c1-7-6-8(2)22-11(17-7)10(9(3)21-22)12(23)18-15(4,5)13-19-20-14(16)24-13/h6H,1-5H3,(H2,16,20)(H,18,23)
• InChIKey: QAVQVJQBRNIPQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809081
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.61907583
• LogD (pH = 7.4): 0.6191283
• Log P: 0.6191305
• Molar Refractivity: 104.7331 cm^3
• Polarizability: 33.78209 Å^3
• Polar Surface Area: 111.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.94
• LOG S: -3.38
• Polar Surface Area: 111.09 Å^2
• Rotatable Bonds: 3