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

• ChemBase编号: 488986
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(Nc1c(cc(cc1)C)C)CC(=O)NCCNc1ncccc1C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1C)C)NCCNc1ncccc1C
• InChI: InChI=1S/C19H24N4O2/c1-13-6-7-16(15(3)11-13)23-18(25)12-17(24)20-9-10-22-19-14(2)5-4-8-21-19/h4-8,11H,9-10,12H2,1-3H3,(H,20,24)(H,21,22)(H,23,25)
• InChIKey: VOTUGJGDQBDMEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.230734
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4586176
• LogD (pH = 7.4): 2.5409946
• Log P: 2.7114663
• 摩尔折射率: 101.547 cm^3
• 极化性: 37.072155 Å^3
• 极化表面积: 83.12 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: 2.45
• LOG S: -3.78
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 7