N,N-dimethyl-4-[({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzene-1-sulfonamide

• ChemBase ID: 380126
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: S(=O)(=O)(c1ccc(CNc2n3c(nc(c2)C)ccn3)cc1)N(C)C
• Canonical SMILES: Cc1cc(NCc2ccc(cc2)S(=O)(=O)N(C)C)n2c(n1)ccn2
• InChI: InChI=1S/C16H19N5O2S/c1-12-10-16(21-15(19-12)8-9-18-21)17-11-13-4-6-14(7-5-13)24(22,23)20(2)3/h4-10,17H,11H2,1-3H3
• InChIKey: SSOMFWRDPWOLGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1242181
• LogD (pH = 7.4): 1.1242673
• Log P: 1.1242679
• Molar Refractivity: 104.3761 cm^3
• Polarizability: 35.693752 Å^3
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -3.26
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 4