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

• ChemBase ID: 790656
• Molecular Formular: C13H15N3O3S
• Molecular Mass: 293.3415
• Monoisotopic Mass: 293.08341236
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCc1sccc1)C
• Canonical SMILES: O=c1cc(C(=O)NCCc2cccs2)n(c(=O)n1C)C
• InChI: InChI=1S/C13H15N3O3S/c1-15-10(8-11(17)16(2)13(15)19)12(18)14-6-5-9-4-3-7-20-9/h3-4,7-8H,5-6H2,1-2H3,(H,14,18)
• InChIKey: AAHSQAIYENUTEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.968933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56243664
• LogD (pH = 7.4): 0.56243676
• Log P: 0.56243676
• Molar Refractivity: 76.1548 cm^3
• Polarizability: 28.308 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.96
• LOG S: -2.16
• Polar Surface Area: 73.1 Å^2
• Rotatable Bonds: 4