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

• ChemBase编号: 380378
• 分子式: C15H17F3N4OS
• 平均质量: 358.3818896
• 单一同位素质量: 358.10751684
• SMILES: c1(nc(sc1)CCC)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4OS/c1-3-4-13-21-10(8-24-13)14(23)19-6-5-12-20-9(2)7-11(22-12)15(16,17)18/h7-8H,3-6H2,1-2H3,(H,19,23)
• InChIKey: BYBVWGKAWIZEOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6124115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1576316
• LogD (pH = 7.4): 3.1576517
• Log P: 3.157652
• 摩尔折射率: 84.2183 cm^3
• 极化性: 30.934307 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.34
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6