2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-N-(2-methoxyethyl)-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 410723
• 分子式: C17H15F6N3O3
• 平均质量: 423.3097192
• 单一同位素质量: 423.10176068
• SMILES: c1(c(nc(nc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)O)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
• InChI: InChI=1S/C17H15F6N3O3/c1-26(3-4-29-2)15(28)12-8-24-13(25-14(12)27)9-5-10(16(18,19)20)7-11(6-9)17(21,22)23/h5-8H,3-4H2,1-2H3,(H,24,25,27)
• InChIKey: CDOLZCFPLBHPRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-N-(2-methoxyethyl)-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-N-(2-methoxyethyl)-N-methylpyrimidine-5-carboxamide
• 别名: 2-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-N-(2-methoxyethyl)-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.778581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2814116
• LogD (pH = 7.4): 4.2812386
• Log P: 4.281415
• 摩尔折射率: 102.2905 cm^3
• 极化性: 32.964935 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 2.94
• LOG S: -4.8
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7