3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]propanamide

• ChemBase ID: 431230
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCCc1sc(cc1)C
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCCc1ccc(s1)C
• InChI: InChI=1S/C14H17N3O3S/c1-10-2-3-11(21-10)4-7-15-12(18)5-8-17-9-6-13(19)16-14(17)20/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,18)(H,16,19,20)
• InChIKey: FOCWCHVHELIVRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]propanamide
• Synonyms: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[2-(5-methyl-2-thienyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762031
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0719676
• LogD (pH = 7.4): 1.0701298
• Log P: 1.0719911
• Molar Refractivity: 79.7931 cm^3
• Polarizability: 30.058378 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.16
• LOG S: -2.89
• Polar Surface Area: 83.96 Å^2
• Rotatable Bonds: 6