N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 387248
• 分子式: C11H12N4O2S2
• 平均质量: 296.36858
• 单一同位素质量: 296.04016764
• SMILES: c1(nc(sc1)SC)C(=O)NCc1nc([nH]c(=O)c1)C
• Canonical SMILES: CSc1scc(n1)C(=O)NCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C11H12N4O2S2/c1-6-13-7(3-9(16)14-6)4-12-10(17)8-5-19-11(15-8)18-2/h3,5H,4H2,1-2H3,(H,12,17)(H,13,14,16)
• InChIKey: OMEVNYAZEGFHDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• 别名: N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-(methylthio)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.279319
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56926274
• LogD (pH = 7.4): 0.5642851
• Log P: 0.5693283
• 摩尔折射率: 75.5529 cm^3
• 极化性: 28.001226 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.15
• LOG S: -2.8
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4