2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide

• ChemBase编号: 692307
• 分子式: C16H18F3N5O2
• 平均质量: 369.3416296
• 单一同位素质量: 369.1412595
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N5O2/c1-8-6-12(16(17,18)19)24-13(21-8)4-5-20-14(25)7-11-9(2)22-10(3)23-15(11)26/h6H,4-5,7H2,1-3H3,(H,20,25)(H,22,23,26)
• InChIKey: AZODQPADLXIIIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.217181
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8077715
• LogD (pH = 7.4): 0.80187327
• Log P: 0.8078703
• 摩尔折射率: 88.1914 cm^3
• 极化性: 32.17051 Å^3
• 极化表面积: 96.34 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: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.4
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6