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

• ChemBase编号: 579710
• 分子式: C14H16F3N5OS
• 平均质量: 359.3699496
• 单一同位素质量: 359.10276582
• SMILES: N(c1nccs1)C(=O)C(NCCc1nc(C(F)(F)F)cc(n1)C)C
• Canonical SMILES: Cc1nc(CCNC(C(=O)Nc2nccs2)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H16F3N5OS/c1-8-7-10(14(15,16)17)21-11(20-8)3-4-18-9(2)12(23)22-13-19-5-6-24-13/h5-7,9,18H,3-4H2,1-2H3,(H,19,22,23)
• InChIKey: QGOBSPHYQIQQIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.055294927
• LogD (pH = 7.4): 1.8046582
• Log P: 2.5049012
• 摩尔折射率: 83.9111 cm^3
• 极化性: 30.839361 Å^3
• 极化表面积: 79.8 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: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.87
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6