2-(5-acetylthiophen-3-yl)-N-[(2-tert-butyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]acetamide

• ChemBase ID: 541435
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: c1([nH]c(=O)cc(n1)CNC(=O)Cc1cc(sc1)C(=O)C)C(C)(C)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCc1cc(=O)[nH]c(n1)C(C)(C)C
• InChI: InChI=1S/C17H21N3O3S/c1-10(21)13-5-11(9-24-13)6-14(22)18-8-12-7-15(23)20-16(19-12)17(2,3)4/h5,7,9H,6,8H2,1-4H3,(H,18,22)(H,19,20,23)
• InChIKey: FRXOAYJRHTZLQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetylthiophen-3-yl)-N-[(2-tert-butyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-(5-acetylthiophen-3-yl)-N-[(2-tert-butyl-6-oxo-1H-pyrimidin-4-yl)methyl]acetamide
• Synonyms: 2-(5-acetyl-3-thienyl)-N-[(2-tert-butyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.191399
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4623674
• LogD (pH = 7.4): 1.4562839
• Log P: 1.4624487
• Molar Refractivity: 93.5308 cm^3
• Polarizability: 35.211563 Å^3
• Polar Surface Area: 87.63 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: -3.32
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 6