2-{4-[2-(benzylsulfanyl)-4-hydroxypyrimidine-5-carbonyl]morpholin-3-yl}acetamide

• ChemBase ID: 794908
• Molecular Formular: C18H20N4O4S
• Molecular Mass: 388.4408
• Monoisotopic Mass: 388.12052614
• SMILES: C(=O)(c1c(nc(nc1)SCc1ccccc1)O)N1C(CC(=O)N)COCC1
• Canonical SMILES: NC(=O)CC1COCCN1C(=O)c1cnc(nc1O)SCc1ccccc1
• InChI: InChI=1S/C18H20N4O4S/c19-15(23)8-13-10-26-7-6-22(13)17(25)14-9-20-18(21-16(14)24)27-11-12-4-2-1-3-5-12/h1-5,9,13H,6-8,10-11H2,(H2,19,23)(H,20,21,24)
• InChIKey: BOIVJVPHAJBWJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(benzylsulfanyl)-4-hydroxypyrimidine-5-carbonyl]morpholin-3-yl}acetamide
• IUPAC Traditional name: 2-{4-[2-(benzylsulfanyl)-4-hydroxypyrimidine-5-carbonyl]morpholin-3-yl}acetamide
• Synonyms: 2-(4-{[2-(benzylthio)-4-hydroxy-5-pyrimidinyl]carbonyl}-3-morpholinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.92113
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9656332
• LogD (pH = 7.4): 1.9655097
• Log P: 1.9656384
• Molar Refractivity: 102.6061 cm^3
• Polarizability: 38.787254 Å^3
• Polar Surface Area: 118.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.31
• LOG S: -3.08
• Polar Surface Area: 118.64 Å^2
• Rotatable Bonds: 6