N-(5-fluoro-2-methylphenyl)-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)acetamide

• ChemBase编号: 313853
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c1(ncc(cn1)CNCC(=O)Nc1cc(ccc1C)F)c1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cc(F)ccc1C)CNCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C21H21FN4O/c1-14-4-3-5-17(8-14)21-24-11-16(12-25-21)10-23-13-20(27)26-19-9-18(22)7-6-15(19)2/h3-9,11-12,23H,10,13H2,1-2H3,(H,26,27)
• InChIKey: XKTUUDFDQNTIOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoro-2-methylphenyl)-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)acetamide
• IUPAC传统名: N-(5-fluoro-2-methylphenyl)-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)acetamide
• 别名: N-(5-fluoro-2-methylphenyl)-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 13.096074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0998774
• LogD (pH = 7.4): 3.7310905
• Log P: 4.083008
• 摩尔折射率: 116.0421 cm^3
• 极化性: 39.829838 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: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6