N-[3-(dimethylcarbamoyl)-5-[({1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)methyl]phenyl]pyridine-2-carboxamide

• ChemBase编号: 666333
• 分子式: C26H27F3N4O2
• 平均质量: 484.5133896
• 单一同位素质量: 484.20861078
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNC(Cc1cc(C(F)(F)F)ccc1)C)N(C)C
• Canonical SMILES: CC(Cc1cccc(c1)C(F)(F)F)NCc1cc(NC(=O)c2ccccn2)cc(c1)C(=O)N(C)C
• InChI: InChI=1S/C26H27F3N4O2/c1-17(11-18-7-6-8-21(13-18)26(27,28)29)31-16-19-12-20(25(35)33(2)3)15-22(14-19)32-24(34)23-9-4-5-10-30-23/h4-10,12-15,17,31H,11,16H2,1-3H3,(H,32,34)
• InChIKey: UQAYQKWZFWILJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylcarbamoyl)-5-[({1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)methyl]phenyl]pyridine-2-carboxamide
• IUPAC传统名: N-[3-(dimethylcarbamoyl)-5-[({1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)methyl]phenyl]pyridine-2-carboxamide
• 别名: N-{3-[(dimethylamino)carbonyl]-5-[({1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl}amino)methyl]phenyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.839643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3730323
• LogD (pH = 7.4): 2.865028
• Log P: 4.3972077
• 摩尔折射率: 130.9425 cm^3
• 极化性: 47.947857 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.51
• LOG S: -5.26
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8