N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 336419
• Molecular Formular: C16H22N8OS
• Molecular Mass: 374.46388
• Monoisotopic Mass: 374.16372836
• SMILES: n1c2c(nc(c1N1CCSCC1)NC(Cn1nc(cc1C)C)C)non2
• Canonical SMILES: CC(Cn1nc(cc1C)C)Nc1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C16H22N8OS/c1-10-8-12(3)24(20-10)9-11(2)17-15-16(23-4-6-26-7-5-23)19-14-13(18-15)21-25-22-14/h8,11H,4-7,9H2,1-3H3,(H,17,18,21)
• InChIKey: SFMJWHGZCDAETE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.662848
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6429553
• LogD (pH = 7.4): 1.6458787
• Log P: 1.645916
• Molar Refractivity: 118.7285 cm^3
• Polarizability: 37.289585 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.3
• LOG S: -4.3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 5