N-[3-(dimethylcarbamoyl)-5-({[(4-ethylphenyl)methyl]amino}methyl)phenyl]pyridine-2-carboxamide

• ChemBase编号: 344631
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNCc1ccc(cc1)CC)N(C)C
• Canonical SMILES: CCc1ccc(cc1)CNCc1cc(NC(=O)c2ccccn2)cc(c1)C(=O)N(C)C
• InChI: InChI=1S/C25H28N4O2/c1-4-18-8-10-19(11-9-18)16-26-17-20-13-21(25(31)29(2)3)15-22(14-20)28-24(30)23-7-5-6-12-27-23/h5-15,26H,4,16-17H2,1-3H3,(H,28,30)
• InChIKey: YXFWNYNKXQBNEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylcarbamoyl)-5-({[(4-ethylphenyl)methyl]amino}methyl)phenyl]pyridine-2-carboxamide
• IUPAC传统名: N-[3-(dimethylcarbamoyl)-5-({[(4-ethylphenyl)methyl]amino}methyl)phenyl]pyridine-2-carboxamide
• 别名: N-(3-[(dimethylamino)carbonyl]-5-{[(4-ethylbenzyl)amino]methyl}phenyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.83896
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1896137
• LogD (pH = 7.4): 2.9194496
• Log P: 3.7721128
• 摩尔折射率: 125.4372 cm^3
• 极化性: 46.96588 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: 2.4
• LOG S: -5.55
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7