6-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 381176
• Molecular Formular: C18H21N5O3S
• Molecular Mass: 387.45604
• Monoisotopic Mass: 387.13651056
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCCCNS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCNC(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C18H21N5O3S/c1-13-4-6-15(7-5-13)27(25,26)22-9-3-8-19-18(24)16-11-21-23-12-14(2)10-20-17(16)23/h4-7,10-12,22H,3,8-9H2,1-2H3,(H,19,24)
• InChIKey: GPKKBCYQGQNKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-methyl-N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.402284
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4455111
• LogD (pH = 7.4): 1.4451367
• Log P: 1.4455192
• Molar Refractivity: 113.8401 cm^3
• Polarizability: 39.199657 Å^3
• Polar Surface Area: 105.46 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: 2.3
• LOG S: -3.99
• Polar Surface Area: 105.46 Å^2
• Rotatable Bonds: 6