N-(3,5-dimethylphenyl)-N'-{2-[(pyridin-3-yl)amino]ethyl}propanediamide

• ChemBase编号: 422717
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(CC(=O)NCCNc1cnccc1)Nc1cc(cc(c1)C)C
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)cc(c1)C)NCCNc1cccnc1
• InChI: InChI=1S/C18H22N4O2/c1-13-8-14(2)10-16(9-13)22-18(24)11-17(23)21-7-6-20-15-4-3-5-19-12-15/h3-5,8-10,12,20H,6-7,11H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: QTZPXWQIDIJMBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-N'-{2-[(pyridin-3-yl)amino]ethyl}propanediamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-N'-[2-(pyridin-3-ylamino)ethyl]propanediamide
• 别名: N-(3,5-dimethylphenyl)-N'-[2-(pyridin-3-ylamino)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.161306
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3270981
• LogD (pH = 7.4): 1.5982043
• Log P: 1.6035874
• 摩尔折射率: 96.1923 cm^3
• 极化性: 35.308285 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: 2.6
• LOG S: -3.8
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 7