N-ethyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase ID: 324839
• Molecular Formular: C16H27N5O2S
• Molecular Mass: 353.48288
• Monoisotopic Mass: 353.18854613
• SMILES: n1c(noc1CC(C)C)CN(C(=O)C[C@H]1NC(=S)N[C@@H](C1)C)CC
• Canonical SMILES: CCN(C(=O)C[C@@H]1C[C@@H](C)NC(=S)N1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H27N5O2S/c1-5-21(9-13-19-14(23-20-13)6-10(2)3)15(22)8-12-7-11(4)17-16(24)18-12/h10-12H,5-9H2,1-4H3,(H2,17,18,24)/t11-,12+/m1/s1
• InChIKey: PBPURFFFLRIMHK-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC Traditional name: N-ethyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• Synonyms: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.20137
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7539978
• LogD (pH = 7.4): 1.7539978
• Log P: 1.7539979
• Molar Refractivity: 98.0171 cm^3
• Polarizability: 37.34803 Å^3
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.36
• LOG S: -2.94
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 7