2-ethyl-4-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 597745
• 分子式: C15H17F3N4OS
• 平均质量: 358.3818896
• 单一同位素质量: 358.10751684
• SMILES: c1(c(nc(s1)CC)C)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: CCc1sc(c(n1)C)C(=O)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4OS/c1-4-12-21-9(3)13(24-12)14(23)19-6-5-11-20-8(2)7-10(22-11)15(16,17)18/h7H,4-6H2,1-3H3,(H,19,23)
• InChIKey: VMVXJWPJQNXYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1,3-thiazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.906455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7245317
• LogD (pH = 7.4): 2.724623
• Log P: 2.7246242
• 摩尔折射率: 84.3649 cm^3
• 极化性: 30.86308 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.73
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5