N-[(2-fluorophenyl)methyl]-2-({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}amino)acetamide

• ChemBase编号: 709554
• 分子式: C17H18F4N4O
• 平均质量: 370.3446328
• 单一同位素质量: 370.1416741
• SMILES: C(c1nc(nc(c1)C)CCNCC(=O)NCc1c(F)cccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1ccccc1F)CNCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C17H18F4N4O/c1-11-8-14(17(19,20)21)25-15(24-11)6-7-22-10-16(26)23-9-12-4-2-3-5-13(12)18/h2-5,8,22H,6-7,9-10H2,1H3,(H,23,26)
• InChIKey: XTSFCTFIRGNCEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}amino)acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}amino)acetamide
• 别名: N-(2-fluorobenzyl)-2-({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 12.887655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.36436065E-5
• LogD (pH = 7.4): 1.7545923
• Log P: 2.534741
• 摩尔折射率: 88.0061 cm^3
• 极化性: 32.638138 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.48
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7