N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase ID: 654650
• Molecular Formular: C17H16N4O3S
• Molecular Mass: 356.39894
• Monoisotopic Mass: 356.09431139
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1ccc(=O)[nH]c1=O)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H16N4O3S/c22-14-6-7-21(17(24)20-14)10-15(23)18-9-13-11-25-16(19-13)8-12-4-2-1-3-5-12/h1-7,11H,8-10H2,(H,18,23)(H,20,22,24)
• InChIKey: FCFIGXJMBUJMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• Synonyms: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.746703
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.68481815
• LogD (pH = 7.4): 0.68331116
• Log P: 0.68524414
• Molar Refractivity: 92.1309 cm^3
• Polarizability: 35.074722 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.33
• LOG S: -3.39
• Polar Surface Area: 96.85 Å^2
• Rotatable Bonds: 6