7-(propan-2-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 637940
• Molecular Formular: C15H22N6O3S
• Molecular Mass: 366.43858
• Monoisotopic Mass: 366.14740959
• SMILES: c12n(c(cc(n1)C(=O)NCCS(=O)(=O)N1CCCC1)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(nc2n1ncn2)C(=O)NCCS(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C15H22N6O3S/c1-11(2)13-9-12(19-15-17-10-18-21(13)15)14(22)16-5-8-25(23,24)20-6-3-4-7-20/h9-11H,3-8H2,1-2H3,(H,16,22)
• InChIKey: MMMJAMQCUBLTSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(propan-2-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: 7-isopropyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: 7-isopropyl-N-[2-(1-pyrrolidinylsulfonyl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.909835
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.058339566
• LogD (pH = 7.4): 0.05834005
• Log P: 0.058340177
• Molar Refractivity: 104.9094 cm^3
• Polarizability: 35.56801 Å^3
• Polar Surface Area: 109.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.07
• LOG S: -3.24
• Polar Surface Area: 109.56 Å^2
• Rotatable Bonds: 5