({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(oxolan-2-ylmethyl)propylamine

• ChemBase ID: 340367
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: c12c(S(=O)(=O)C)cnn1cc(cn2)CN(CC1OCCC1)CCC
• Canonical SMILES: CCCN(Cc1cnc2n(c1)ncc2S(=O)(=O)C)CC1CCCO1
• InChI: InChI=1S/C16H24N4O3S/c1-3-6-19(12-14-5-4-7-23-14)10-13-8-17-16-15(24(2,21)22)9-18-20(16)11-13/h8-9,11,14H,3-7,10,12H2,1-2H3
• InChIKey: SRAMHCXAEIXOGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(oxolan-2-ylmethyl)propylamine
• IUPAC Traditional name: ({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(oxolan-2-ylmethyl)propylamine
• Synonyms: N-{[3-(methylsulfonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)propan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.424456
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.60708696
• LogD (pH = 7.4): 0.6307299
• Log P: 0.7325973
• Molar Refractivity: 103.8472 cm^3
• Polarizability: 36.480625 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.42
• LOG S: -0.4
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 7