4-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzene-1-sulfonamide

• ChemBase ID: 466154
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1ccc(S(=O)(=O)N)cc1)C
• Canonical SMILES: Cc1cc(NCc2ccc(cc2)S(=O)(=O)N)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H19N5O2S/c1-10-8-15(21-16(19-10)11(2)12(3)20-21)18-9-13-4-6-14(7-5-13)24(17,22)23/h4-8,18H,9H2,1-3H3,(H2,17,22,23)
• InChIKey: QMIDGFFRTKVFOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzenesulfonamide
• Synonyms: 4-{[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217278
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3213735
• LogD (pH = 7.4): 1.3211178
• Log P: 1.3217074
• Molar Refractivity: 104.2154 cm^3
• Polarizability: 35.537453 Å^3
• Polar Surface Area: 102.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.69
• LOG S: -3.16
• Polar Surface Area: 102.38 Å^2
• Rotatable Bonds: 4