N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase ID: 726132
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NC(c1nc(c(s1)C)C)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C15H20N4O3S/c1-5-11(14-16-9(3)10(4)23-14)17-12(20)7-19-6-8(2)13(21)18-15(19)22/h6,11H,5,7H2,1-4H3,(H,17,20)(H,18,21,22)
• InChIKey: MDQRLBGISIOQMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• Synonyms: N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.000461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9830765
• LogD (pH = 7.4): 0.9825201
• Log P: 0.9836023
• Molar Refractivity: 85.8403 cm^3
• Polarizability: 32.803844 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -2.98
• Polar Surface Area: 96.85 Å^2
• Rotatable Bonds: 5