({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase ID: 475080
• Molecular Formular: C17H22N6O2S
• Molecular Mass: 374.46058
• Monoisotopic Mass: 374.15249497
• SMILES: c12c(S(=O)(=O)C)cnn1cc(cn2)CN(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)Cc1cnc2n(c1)ncc2S(=O)(=O)C
• InChI: InChI=1S/C17H22N6O2S/c1-22(11-15-13-5-3-4-6-14(13)20-21-15)9-12-7-18-17-16(26(2,24)25)8-19-23(17)10-12/h7-8,10H,3-6,9,11H2,1-2H3,(H,20,21)
• InChIKey: XNQZUXJZXURAEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC Traditional name: ({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• Synonyms: N-methyl-1-[3-(methylsulfonyl)pyrazolo[1,5-a]pyrimidin-6-yl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4227495
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6726887
• LogD (pH = 7.4): 0.7599212
• Log P: 0.7611548
• Molar Refractivity: 111.6114 cm^3
• Polarizability: 38.35199 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.11
• LOG S: -2.33
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 5