N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ6-thieno[2,3-e][1,2]thiazin-4-yl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 710893
• Molecular Formular: C14H13N5O3S2
• Molecular Mass: 363.41472
• Monoisotopic Mass: 363.0459813
• SMILES: S1(=O)(=O)c2c(C(CN1C)NC(=O)c1nn3c(c1)nccc3)scc2
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)NC1CN(C)S(=O)(=O)c2c1scc2
• InChI: InChI=1S/C14H13N5O3S2/c1-18-8-10(13-11(3-6-23-13)24(18,21)22)16-14(20)9-7-12-15-4-2-5-19(12)17-9/h2-7,10H,8H2,1H3,(H,16,20)
• InChIKey: TXAZIOUOJXIIKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-{2-methyl-1,1-dioxo-3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-(2-methyl-1,1-dioxido-3,4-dihydro-2H-thieno[2,3-e][1,2]thiazin-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6793785
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6921184
• LogD (pH = 7.4): 0.69211864
• Log P: 0.6921188
• Molar Refractivity: 98.5317 cm^3
• Polarizability: 33.74109 Å^3
• Polar Surface Area: 96.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.24
• LOG S: -2.96
• Polar Surface Area: 96.67 Å^2
• Rotatable Bonds: 2