N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 735152
• Molecular Formular: C14H12N4O3S2
• Molecular Mass: 348.40008
• Monoisotopic Mass: 348.03508226
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H12N4O3S2/c19-11-8(6-16-14(21)18-11)3-4-15-12(20)9-7-23-13(17-9)10-2-1-5-22-10/h1-2,5-7H,3-4H2,(H,15,20)(H2,16,18,19,21)
• InChIKey: YPWJBVCMHUGTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• Synonyms: N-[2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)ethyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.012735
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9608369
• LogD (pH = 7.4): 0.9598042
• Log P: 0.9608502
• Molar Refractivity: 95.4558 cm^3
• Polarizability: 32.55031 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.27
• LOG S: -2.83
• Polar Surface Area: 107.71 Å^2
• Rotatable Bonds: 5