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

• ChemBase ID: 368193
• Molecular Formular: C14H17N5OS
• Molecular Mass: 303.38268
• Monoisotopic Mass: 303.11538119
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C14H17N5OS/c1-21-14-12(3-2-4-16-14)13(20)17-8-10-7-11-9-15-5-6-19(11)18-10/h2-4,7,15H,5-6,8-9H2,1H3,(H,17,20)
• InChIKey: XQTBJDRWURBPSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyridine-3-carboxamide
• IUPAC Traditional name: 2-(methylsulfanyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyridine-3-carboxamide
• Synonyms: 2-(methylthio)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2506275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5020121
• LogD (pH = 7.4): 0.1665895
• Log P: 0.5931945
• Molar Refractivity: 95.0989 cm^3
• Polarizability: 31.662561 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.36
• LOG S: -1.72
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4