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

• ChemBase ID: 347639
• Molecular Formular: C12H16N8
• Molecular Mass: 272.30904
• Monoisotopic Mass: 272.14979255
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(c1nnn[nH]1)C)C
• Canonical SMILES: Cc1cc(NC(c2[nH]nnn2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C12H16N8/c1-6-5-10(14-9(4)11-15-18-19-16-11)20-12(13-6)7(2)8(3)17-20/h5,9,14H,1-4H3,(H,15,16,18,19)
• InChIKey: XIESTNKSDWAAMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.04916
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.62557966
• LogD (pH = 7.4): -0.99072236
• Log P: 0.49063373
• Molar Refractivity: 88.139 cm^3
• Polarizability: 27.202887 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: 0.97
• LOG S: -2.02
• Polar Surface Area: 96.68 Å^2
• Rotatable Bonds: 3