N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase ID: 778367
• Molecular Formular: C13H19N3O5S
• Molecular Mass: 329.37206
• Monoisotopic Mass: 329.10454172
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N(C1CS(=O)(=O)CC1)CC)C
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C13H19N3O5S/c1-3-16(10-4-5-22(20,21)8-10)11(17)6-9-7-14-13(19)15(2)12(9)18/h7,10H,3-6,8H2,1-2H3,(H,14,19)
• InChIKey: XXBKOIMLIMFWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.557973
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3344402
• LogD (pH = 7.4): -2.3347347
• Log P: -2.3344364
• Molar Refractivity: 78.4047 cm^3
• Polarizability: 30.959614 Å^3
• Polar Surface Area: 103.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.23
• LOG S: -1.86
• Polar Surface Area: 109.31 Å^2
• Rotatable Bonds: 4