2-(ethylamino)-N-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 612645
• 分子式: C15H14F4N4O
• 平均质量: 342.2914728
• 单一同位素质量: 342.11037397
• SMILES: c1(C(F)(F)F)c(ccc(c1)CNC(=O)c1cnc(nc1)NCC)F
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C15H14F4N4O/c1-2-20-14-22-7-10(8-23-14)13(24)21-6-9-3-4-12(16)11(5-9)15(17,18)19/h3-5,7-8H,2,6H2,1H3,(H,21,24)(H,20,22,23)
• InChIKey: WSQWSNPPJCYXSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[4-fluoro-3-(trifluoromethyl)benzyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.679283
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.377358
• LogD (pH = 7.4): 2.3774462
• Log P: 2.3774474
• 摩尔折射率: 82.3885 cm^3
• 极化性: 28.622498 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.51
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6