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

• ChemBase ID: 631207
• Molecular Formular: C13H16N4O3S2
• Molecular Mass: 340.42114
• Monoisotopic Mass: 340.06638239
• SMILES: S1(=O)(=O)c2c(C(NC(=O)c3c(n(nc3)C)C)CN1C)scc2
• Canonical SMILES: O=C(c1cnn(c1C)C)NC1CN(C)S(=O)(=O)c2c1scc2
• InChI: InChI=1S/C13H16N4O3S2/c1-8-9(6-14-17(8)3)13(18)15-10-7-16(2)22(19,20)11-4-5-21-12(10)11/h4-6,10H,7H2,1-3H3,(H,15,18)
• InChIKey: ROUIEGXEMBVRPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.53837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25391564
• LogD (pH = 7.4): 0.2539622
• Log P: 0.25396308
• Molar Refractivity: 95.2412 cm^3
• Polarizability: 31.997446 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.5
• LOG S: -2.11
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 2