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

• ChemBase编号: 637966
• 分子式: C15H17F3N4OS
• 平均质量: 358.3818896
• 单一同位素质量: 358.10751684
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CNC(=O)c2sc(nc2C)C(C)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4OS/c1-7(2)14-21-9(4)12(24-14)13(23)19-6-11-20-8(3)5-10(22-11)15(16,17)18/h5,7H,6H2,1-4H3,(H,19,23)
• InChIKey: IKQJTTVRYDPDEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.585474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0704405
• LogD (pH = 7.4): 3.0705042
• Log P: 3.0705054
• 摩尔折射率: 84.24 cm^3
• 极化性: 30.862257 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 2.39
• LOG S: -3.85
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5