2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase ID: 595467
• Molecular Formular: C16H21N3O2S2
• Molecular Mass: 351.48684
• Monoisotopic Mass: 351.10751893
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CSc1nc(C)cc(=O)[nH]1)Cc1cscc1)C
• InChI: InChI=1S/C16H21N3O2S2/c1-11(2)7-19(8-13-4-5-22-9-13)15(21)10-23-16-17-12(3)6-14(20)18-16/h4-6,9,11H,7-8,10H2,1-3H3,(H,17,18,20)
• InChIKey: UNNQNTASFNDGOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide
• Synonyms: N-isobutyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-(3-thienylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.703115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6229444
• LogD (pH = 7.4): 2.604554
• Log P: 2.6231866
• Molar Refractivity: 96.3985 cm^3
• Polarizability: 36.36598 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.18
• LOG S: -3.62
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 7