N-[(2-tert-butyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide

• ChemBase ID: 843436
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: c1([nH]c(=O)cc(n1)CNC(=O)CSc1cn(c2c1cccc2)C)C(C)(C)C
• Canonical SMILES: O=C(NCc1cc(=O)[nH]c(n1)C(C)(C)C)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H24N4O2S/c1-20(2,3)19-22-13(9-17(25)23-19)10-21-18(26)12-27-16-11-24(4)15-8-6-5-7-14(15)16/h5-9,11H,10,12H2,1-4H3,(H,21,26)(H,22,23,25)
• InChIKey: YSUMQWBGCZYWNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-tert-butyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-[(2-tert-butyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2-[(1-methylindol-3-yl)sulfanyl]acetamide
• Synonyms: N-[(2-tert-butyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-[(1-methyl-1H-indol-3-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.191402
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4713902
• LogD (pH = 7.4): 2.4653113
• Log P: 2.471476
• Molar Refractivity: 109.9048 cm^3
• Polarizability: 42.773964 Å^3
• Polar Surface Area: 75.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.05
• LOG S: -3.75
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 6