N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 645668
• Molecular Formular: C15H14N4O2S2
• Molecular Mass: 346.42726
• Monoisotopic Mass: 346.05581771
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C15H14N4O2S2/c1-9-7-13(20)19-12(17-9)4-5-16-14(21)10-8-23-15(18-10)11-3-2-6-22-11/h2-3,6-8H,4-5H2,1H3,(H,16,21)(H,17,19,20)
• InChIKey: NUODSFMRUKRMDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• Synonyms: N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.247031
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5253775
• LogD (pH = 7.4): 1.5200247
• Log P: 1.525454
• Molar Refractivity: 100.1701 cm^3
• Polarizability: 33.835083 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -2.98
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5