N-methyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase ID: 489846
• Molecular Formular: C15H20N4O2S2
• Molecular Mass: 352.4749
• Monoisotopic Mass: 352.1027679
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C15H20N4O2S2/c1-9(2)14-17-11(7-22-14)6-19(4)13(21)8-23-15-16-10(3)5-12(20)18-15/h5,7,9H,6,8H2,1-4H3,(H,16,18,20)
• InChIKey: MCGYZNDNERJRTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC Traditional name: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
• Synonyms: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.703116
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7044573
• LogD (pH = 7.4): 1.6866528
• Log P: 1.7052929
• Molar Refractivity: 93.8768 cm^3
• Polarizability: 35.441376 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -3.19
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6