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

• ChemBase编号: 328930
• 分子式: C15H14F3N3O3
• 平均质量: 341.2851696
• 单一同位素质量: 341.09872598
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)c1c(O)cccc1O)(F)(F)F
• Canonical SMILES: Cc1nc(CCNC(=O)c2c(O)cccc2O)nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N3O3/c1-8-7-11(15(16,17)18)21-12(20-8)5-6-19-14(24)13-9(22)3-2-4-10(13)23/h2-4,7,22-23H,5-6H2,1H3,(H,19,24)
• InChIKey: RDBGJVCOOLKEIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.041855
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.648992
• LogD (pH = 7.4): 3.5605693
• Log P: 3.6502497
• 摩尔折射率: 79.6751 cm^3
• 极化性: 28.933287 Å^3
• 极化表面积: 95.34 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: 5
• 质子供体: 3
• Log P: 3.03
• LOG S: -3.7
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 4