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

• ChemBase ID: 463583
• Molecular Formular: C11H14N8
• Molecular Mass: 258.28246
• Monoisotopic Mass: 258.13414249
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nnn[nH]1)C
• Canonical SMILES: Cc1cc(NCc2[nH]nnn2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C11H14N8/c1-6-4-10(12-5-9-14-17-18-15-9)19-11(13-6)7(2)8(3)16-19/h4,12H,5H2,1-3H3,(H,14,15,17,18)
• InChIKey: ZQRDEFQTZRTEFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1159225
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1560007
• LogD (pH = 7.4): -1.5582284
• Log P: -0.0741392
• Molar Refractivity: 83.6451 cm^3
• Polarizability: 25.373898 Å^3
• Polar Surface Area: 96.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.62
• LOG S: -1.61
• Polar Surface Area: 96.68 Å^2
• Rotatable Bonds: 3