1,1-dioxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

• ChemBase ID: 572366
• Molecular Formular: C16H15N5O3S
• Molecular Mass: 357.387
• Monoisotopic Mass: 357.08956037
• SMILES: S1(=O)(=O)NC(C(=O)NCc2c3n(nc2)cccn3)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2ccccc2S(=O)(=O)N1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C16H15N5O3S/c22-16(18-9-12-10-19-21-7-3-6-17-15(12)21)13-8-11-4-1-2-5-14(11)25(23,24)20-13/h1-7,10,13,20H,8-9H2,(H,18,22)
• InChIKey: SJBIAKDTYGPHRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• IUPAC Traditional name: 1,1-dioxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• Synonyms: N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3,4-dihydro-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.030794
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.35368413
• LogD (pH = 7.4): 0.35281473
• Log P: 0.35371414
• Molar Refractivity: 101.2992 cm^3
• Polarizability: 35.16322 Å^3
• Polar Surface Area: 105.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.39
• LOG S: -2.78
• Polar Surface Area: 105.46 Å^2
• Rotatable Bonds: 3