4-methoxy-N-[2-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]benzene-1-sulfonamide

• ChemBase ID: 433253
• Molecular Formular: C16H19N5O3S
• Molecular Mass: 361.41876
• Monoisotopic Mass: 361.12086049
• SMILES: n12c(nc(cc1NCCNS(=O)(=O)c1ccc(cc1)OC)C)ccn2
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCCNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C16H19N5O3S/c1-12-11-16(21-15(20-12)7-8-18-21)17-9-10-19-25(22,23)14-5-3-13(24-2)4-6-14/h3-8,11,17,19H,9-10H2,1-2H3
• InChIKey: JPZFNHGVZKVTBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-[2-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-N-[2-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]benzenesulfonamide
• Synonyms: 4-methoxy-N-{2-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.44959
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.82011354
• LogD (pH = 7.4): 0.81982464
• Log P: 0.8201684
• Molar Refractivity: 105.419 cm^3
• Polarizability: 36.403374 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.4
• LOG S: -3.88
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6