2,3,5,6-tetramethyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}benzamide

• ChemBase编号: 465045
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2c(C)c(C)cc(c2C)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O/c1-10-8-11(2)14(5)17(13(10)4)18(26)23-7-6-16-24-12(3)9-15(25-16)19(20,21)22/h8-9H,6-7H2,1-5H3,(H,23,26)
• InChIKey: IZQDDBVDOFEHQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.769296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.90836
• LogD (pH = 7.4): 4.908378
• Log P: 4.9083786
• 摩尔折射率: 95.8781 cm^3
• 极化性: 34.53286 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.61
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4