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

• ChemBase编号: 645668
• 分子式: C15H14N4O2S2
• 平均质量: 346.42726
• 单一同位素质量: 346.05581771
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C15H14N4O2S2/c1-9-7-13(20)19-12(17-9)4-5-16-14(21)10-8-23-15(18-10)11-3-2-6-22-11/h2-3,6-8H,4-5H2,1H3,(H,16,21)(H,17,19,20)
• InChIKey: NUODSFMRUKRMDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.247031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5253775
• LogD (pH = 7.4): 1.5200247
• Log P: 1.525454
• 摩尔折射率: 100.1701 cm^3
• 极化性: 33.835083 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.98
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5