({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase ID: 464730
• Molecular Formular: C16H22N6O2S
• Molecular Mass: 362.44988
• Monoisotopic Mass: 362.15249497
• SMILES: c12c(S(=O)(=O)C)cnn1cc(cn2)CN(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1cnc2n(c1)ncc2S(=O)(=O)C)C
• InChI: InChI=1S/C16H22N6O2S/c1-4-5-13-6-14(20-19-13)11-21(2)9-12-7-17-16-15(25(3,23)24)8-18-22(16)10-12/h6-8,10H,4-5,9,11H2,1-3H3,(H,19,20)
• InChIKey: IOYUVZAYBGPSKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC Traditional name: ({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• Synonyms: N-methyl-1-[3-(methylsulfonyl)pyrazolo[1,5-a]pyrimidin-6-yl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.40537
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6373835
• LogD (pH = 7.4): 0.7104436
• Log P: 0.71145934
• Molar Refractivity: 108.3724 cm^3
• Polarizability: 37.312183 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.05
• LOG S: -2.1
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 7