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

• ChemBase ID: 505729
• Molecular Formular: C14H18N4O3S
• Molecular Mass: 322.38272
• Monoisotopic Mass: 322.10996146
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C14H18N4O3S/c1-9-6-18(14(21)16-13(9)20)7-12(19)17(3)5-4-11-10(2)15-8-22-11/h6,8H,4-5,7H2,1-3H3,(H,16,20,21)
• InChIKey: CXKDRKRCQKHAEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1822763
• LogD (pH = 7.4): -0.18301268
• Log P: -0.18193492
• Molar Refractivity: 81.9853 cm^3
• Polarizability: 31.053768 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.39
• LOG S: -2.53
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 5