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

• ChemBase编号: 590299
• 分子式: C15H17F3N4OS
• 平均质量: 358.3818896
• 单一同位素质量: 358.10751684
• SMILES: n1c(scc1C(C)C)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2scc(n2)C(C)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4OS/c1-8(2)10-7-24-14(21-10)13(23)19-5-4-12-20-9(3)6-11(22-12)15(16,17)18/h6-8H,4-5H2,1-3H3,(H,19,23)
• InChIKey: PLRSITHPDBPMBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.359524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.274056
• LogD (pH = 7.4): 3.2740698
• Log P: 3.2740743
• 摩尔折射率: 84.1918 cm^3
• 极化性: 30.938738 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: 3.0
• LOG S: -4.38
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6