N-[2-hydroxy-2-(thiophen-2-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 540930
• Molecular Formular: C13H15N3O4S
• Molecular Mass: 309.3409
• Monoisotopic Mass: 309.07832698
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCC(c1sccc1)O)C
• Canonical SMILES: OC(c1cccs1)CNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C13H15N3O4S/c1-15-8(6-11(18)16(2)13(15)20)12(19)14-7-9(17)10-4-3-5-21-10/h3-6,9,17H,7H2,1-2H3,(H,14,19)
• InChIKey: PSZHXJGFQILVKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-2-(thiophen-2-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[2-hydroxy-2-(thiophen-2-yl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-[2-hydroxy-2-(2-thienyl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.640316
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35655951
• LogD (pH = 7.4): -0.3565596
• Log P: -0.35655937
• Molar Refractivity: 77.2519 cm^3
• Polarizability: 28.98575 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.02
• LOG S: -2.75
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 4