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

• ChemBase编号: 519899
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNCc1c(OCC)cccc1)N(C)C
• Canonical SMILES: CCOc1ccccc1CNCc1cc(NC(=O)c2ccccn2)cc(c1)C(=O)N(C)C
• InChI: InChI=1S/C25H28N4O3/c1-4-32-23-11-6-5-9-19(23)17-26-16-18-13-20(25(31)29(2)3)15-21(14-18)28-24(30)22-10-7-8-12-27-22/h5-15,26H,4,16-17H2,1-3H3,(H,28,30)
• InChIKey: YARMAPUIYFJJJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.838846
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.94914234
• LogD (pH = 7.4): 2.6071749
• Log P: 3.0132596
• 摩尔折射率: 127.0068 cm^3
• 极化性: 47.71345 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -5.13
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7