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

• ChemBase ID: 453038
• Molecular Formular: C12H14N4O3S
• Molecular Mass: 294.32956
• Monoisotopic Mass: 294.07866133
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCc1nc(cs1)C)C
• Canonical SMILES: Cn1c(=O)c(CC(=O)NCc2nc(cs2)C)c[nH]c1=O
• InChI: InChI=1S/C12H14N4O3S/c1-7-6-20-10(15-7)5-13-9(17)3-8-4-14-12(19)16(2)11(8)18/h4,6H,3,5H2,1-2H3,(H,13,17)(H,14,19)
• InChIKey: YBVCDKDOEWUROG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• Synonyms: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.558038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1073536
• LogD (pH = 7.4): -1.1075016
• Log P: -1.1072016
• Molar Refractivity: 71.9479 cm^3
• Polarizability: 27.41004 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.6
• LOG S: -1.86
• Polar Surface Area: 96.85 Å^2
• Rotatable Bonds: 4