5-(propan-2-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 647958
• Molecular Formular: C13H17N7S
• Molecular Mass: 303.38598
• Monoisotopic Mass: 303.12661458
• SMILES: n12c(nc(cc1NCCSc1ncn[nH]1)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCCSc2ncn[nH]2)n2c(n1)ccn2)C
• InChI: InChI=1S/C13H17N7S/c1-9(2)10-7-12(20-11(18-10)3-4-17-20)14-5-6-21-13-15-8-16-19-13/h3-4,7-9,14H,5-6H2,1-2H3,(H,15,16,19)
• InChIKey: FCCZWJIQFJFOHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-isopropyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-isopropyl-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4075184
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0568318
• LogD (pH = 7.4): 1.775125
• Log P: 2.062101
• Molar Refractivity: 96.3995 cm^3
• Polarizability: 31.264317 Å^3
• Polar Surface Area: 83.79 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: 2.09
• LOG S: -3.2
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 6