5-(propan-2-yl)-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 858545
• Molecular Formular: C16H17N9
• Molecular Mass: 335.36648
• Monoisotopic Mass: 335.16069159
• SMILES: n12c(nc(cc1NCc1nc(n[nH]1)c1nccnc1)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCc2[nH]nc(n2)c2cnccn2)n2c(n1)ccn2)C
• InChI: InChI=1S/C16H17N9/c1-10(2)11-7-15(25-14(21-11)3-4-20-25)19-9-13-22-16(24-23-13)12-8-17-5-6-18-12/h3-8,10,19H,9H2,1-2H3,(H,22,23,24)
• InChIKey: AUHZZCYXMBDWGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-isopropyl-N-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-isopropyl-N-{[3-(2-pyrazinyl)-1H-1,2,4-triazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.247965
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.4934
• LogD (pH = 7.4): 1.438294
• Log P: 1.4941996
• Molar Refractivity: 114.54 cm^3
• Polarizability: 34.8439 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.54
• LOG S: -2.96
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 5