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

• ChemBase编号: 600446
• 分子式: C15H17F3N4OS
• 平均质量: 358.3818896
• 单一同位素质量: 358.10751684
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)CCc1c(ncs1)C)(F)(F)F
• Canonical SMILES: O=C(CCc1scnc1C)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4OS/c1-9-7-12(15(16,17)18)22-13(21-9)5-6-19-14(23)4-3-11-10(2)20-8-24-11/h7-8H,3-6H2,1-2H3,(H,19,23)
• InChIKey: QTMAYFOZKJJIQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.507663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3341174
• LogD (pH = 7.4): 2.3345096
• Log P: 2.3345149
• 摩尔折射率: 84.1037 cm^3
• 极化性: 31.114212 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: 1.23
• LOG S: -2.86
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 7