N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 582865
• Molecular Formular: C12H12N4O3S
• Molecular Mass: 292.31368
• Monoisotopic Mass: 292.06301126
• SMILES: c12c(C(=O)NC3CS(=O)(=O)C=C3)cnn1cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H12N4O3S/c1-8-4-13-11-10(5-14-16(11)6-8)12(17)15-9-2-3-20(18,19)7-9/h2-6,9H,7H2,1H3,(H,15,17)
• InChIKey: MLWISPFLIQAFQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.924827
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6630446
• LogD (pH = 7.4): -0.6630424
• Log P: -0.66304123
• Molar Refractivity: 83.251 cm^3
• Polarizability: 27.677977 Å^3
• Polar Surface Area: 93.43 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: -0.23
• LOG S: -2.45
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 2