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

• ChemBase ID: 516527
• Molecular Formular: C12H16N8
• Molecular Mass: 272.30904
• Monoisotopic Mass: 272.14979255
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nnn[nH]1)CC
• Canonical SMILES: CCc1cc(NCc2[nH]nnn2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C12H16N8/c1-4-9-5-11(13-6-10-15-18-19-16-10)20-12(14-9)7(2)8(3)17-20/h5,13H,4,6H2,1-3H3,(H,15,16,18,19)
• InChIKey: WKKYHRHWVIHCBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1158686
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.45546272
• LogD (pH = 7.4): -0.85769254
• Log P: 0.6279722
• Molar Refractivity: 88.272 cm^3
• Polarizability: 27.202652 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: 1.16
• LOG S: -2.18
• Polar Surface Area: 96.68 Å^2
• Rotatable Bonds: 4