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

• ChemBase ID: 606574
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: n12c(nc(cc1NCc1ccc(S(=O)(=O)N)cc1)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCc2ccc(cc2)S(=O)(=O)N)n2c(n1)ccn2)C
• InChI: InChI=1S/C16H19N5O2S/c1-11(2)14-9-16(21-15(20-14)7-8-19-21)18-10-12-3-5-13(6-4-12)24(17,22)23/h3-9,11,18H,10H2,1-2H3,(H2,17,22,23)
• InChIKey: YFKHFHDBLISPFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-[({5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzenesulfonamide
• Synonyms: 4-{[(5-isopropylpyrazolo[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): 1.9203845
• LogD (pH = 7.4): 1.9198518
• Log P: 1.9204379
• Molar Refractivity: 103.7841 cm^3
• Polarizability: 35.693123 Å^3
• Polar Surface Area: 102.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.65
• LOG S: -3.13
• Polar Surface Area: 102.38 Å^2
• Rotatable Bonds: 5