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

• ChemBase编号: 726650
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNC(CCc1ccccc1)C)N(C)C
• Canonical SMILES: CC(CCc1ccccc1)NCc1cc(cc(c1)C(=O)N(C)C)NC(=O)c1ccccn1
• InChI: InChI=1S/C26H30N4O2/c1-19(12-13-20-9-5-4-6-10-20)28-18-21-15-22(26(32)30(2)3)17-23(16-21)29-25(31)24-11-7-8-14-27-24/h4-11,14-17,19,28H,12-13,18H2,1-3H3,(H,29,31)
• InChIKey: LZMSEVVHKUKTGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylcarbamoyl)-5-{[(4-phenylbutan-2-yl)amino]methyl}phenyl]pyridine-2-carboxamide
• IUPAC传统名: N-[3-(dimethylcarbamoyl)-5-{[(4-phenylbutan-2-yl)amino]methyl}phenyl]pyridine-2-carboxamide
• 别名: N-(3-[(dimethylamino)carbonyl]-5-{[(1-methyl-3-phenylpropyl)amino]methyl}phenyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.8399515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8906736
• LogD (pH = 7.4): 2.3009417
• Log P: 3.9639277
• 摩尔折射率: 129.5698 cm^3
• 极化性: 48.814358 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: 3.0
• LOG S: -5.59
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 9