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

• ChemBase编号: 549587
• 分子式: C24H23F3N4O2
• 平均质量: 456.4602296
• 单一同位素质量: 456.17731066
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNCc1cc(C(F)(F)F)ccc1)N(C)C
• Canonical SMILES: O=C(c1cc(CNCc2cccc(c2)C(F)(F)F)cc(c1)NC(=O)c1ccccn1)N(C)C
• InChI: InChI=1S/C24H23F3N4O2/c1-31(2)23(33)18-10-17(12-20(13-18)30-22(32)21-8-3-4-9-29-21)15-28-14-16-6-5-7-19(11-16)24(25,26)27/h3-13,28H,14-15H2,1-2H3,(H,30,32)
• InChIKey: RNAKRDBUOHGELM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.838903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2717857
• LogD (pH = 7.4): 3.0039842
• Log P: 3.6919713
• 摩尔折射率: 121.7687 cm^3
• 极化性: 44.36058 Å^3
• 极化表面积: 74.33 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: 2.26
• LOG S: -6.12
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7