N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-(methylsulfanyl)pyridine-3-carboxamide

• ChemBase ID: 377833
• Molecular Formular: C17H22N6O2S
• Molecular Mass: 374.46058
• Monoisotopic Mass: 374.15249497
• SMILES: c12n(nc(c1)CNC(=O)c1c(nccc1)SC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CSc1ncccc1C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H22N6O2S/c1-21(2)17(25)22-7-8-23-13(11-22)9-12(20-23)10-19-15(24)14-5-4-6-18-16(14)26-3/h4-6,9H,7-8,10-11H2,1-3H3,(H,19,24)
• InChIKey: GOGSFLDLDSCZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-(methylsulfanyl)pyridine-3-carboxamide
• Synonyms: N,N-dimethyl-2-[({[2-(methylthio)pyridin-3-yl]carbonyl}amino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.250533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3166335
• LogD (pH = 7.4): 0.3169389
• Log P: 0.31694338
• Molar Refractivity: 113.1349 cm^3
• Polarizability: 38.119976 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.78
• LOG S: -2.6
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 4