7-methyl-2-oxo-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 751334
• Molecular Formular: C15H18N6O2S
• Molecular Mass: 346.40742
• Monoisotopic Mass: 346.12119485
• SMILES: n12c(cc(=O)[nH]2)ncc(c1C)C(=O)Nc1sc(nn1)C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)c1cnc2n(c1C)[nH]c(=O)c2)C
• InChI: InChI=1S/C15H18N6O2S/c1-4-5-8(2)14-18-19-15(24-14)17-13(23)10-7-16-11-6-12(22)20-21(11)9(10)3/h6-8H,4-5H2,1-3H3,(H,20,22)(H,17,19,23)
• InChIKey: CXKUNHWBURXXQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-oxo-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: 7-methyl-2-oxo-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: 7-methyl-N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-oxo-1,2-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5931883
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3456888
• LogD (pH = 7.4): 1.1641359
• Log P: 1.3487962
• Molar Refractivity: 103.7961 cm^3
• Polarizability: 33.55441 Å^3
• Polar Surface Area: 99.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.33
• LOG S: -3.71
• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 5