6,6-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide

• ChemBase ID: 645277
• Molecular Formular: C13H18N4O2S
• Molecular Mass: 294.37262
• Monoisotopic Mass: 294.11504684
• SMILES: N1C(=O)C(SCC1C(=O)NCc1ncc(nc1)C)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCc1cnc(cn1)C
• InChI: InChI=1S/C13H18N4O2S/c1-8-4-15-9(5-14-8)6-16-11(18)10-7-20-13(2,3)12(19)17-10/h4-5,10H,6-7H2,1-3H3,(H,16,18)(H,17,19)
• InChIKey: XNDSTEQDBQZWHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide
• IUPAC Traditional name: 6,6-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide
• Synonyms: 6,6-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.656107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0140923
• LogD (pH = 7.4): -1.014288
• Log P: -1.0140744
• Molar Refractivity: 76.2011 cm^3
• Polarizability: 29.830679 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.76
• LOG S: -2.01
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 3