5-(propan-2-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 434810
• Molecular Formular: C11H14N8
• Molecular Mass: 258.28246
• Monoisotopic Mass: 258.13414249
• SMILES: n12c(nc(cc1NCc1nnn[nH]1)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCc2nnn[nH]2)n2c(n1)ccn2)C
• InChI: InChI=1S/C11H14N8/c1-7(2)8-5-11(12-6-9-15-17-18-16-9)19-10(14-8)3-4-13-19/h3-5,7,12H,6H2,1-2H3,(H,15,16,17,18)
• InChIKey: PQQSDRCSZANTDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1146774
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5572173
• LogD (pH = 7.4): -0.95949745
• Log P: 0.6433634
• Molar Refractivity: 83.2138 cm^3
• Polarizability: 25.526127 Å^3
• Polar Surface Area: 96.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.58
• LOG S: -1.58
• Polar Surface Area: 96.68 Å^2
• Rotatable Bonds: 4