N-(2,4-dimethylphenyl)-2-({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)acetamide

• ChemBase编号: 525304
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N(c1c(cc(cc1)C)C)C(=O)CNCCNc1ncccc1C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CNCCNc1ncccc1C
• InChI: InChI=1S/C18H24N4O/c1-13-6-7-16(15(3)11-13)22-17(23)12-19-9-10-21-18-14(2)5-4-8-20-18/h4-8,11,19H,9-10,12H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: AKUXYBGIJCPHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-2-({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)acetamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-2-({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)acetamide
• 别名: N-(2,4-dimethylphenyl)-2-({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 13.95921
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.13113841
• LogD (pH = 7.4): 2.1467378
• Log P: 2.910955
• 摩尔折射率: 96.6183 cm^3
• 极化性: 35.551437 Å^3
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.69
• LOG S: -3.77
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 7