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

• ChemBase编号: 401997
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: C(=O)(Nc1cc(ccc1C)Cl)CC(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(CC(=O)Nc1cc(Cl)ccc1C)NCCNc1cccnc1
• InChI: InChI=1S/C17H19ClN4O2/c1-12-4-5-13(18)9-15(12)22-17(24)10-16(23)21-8-7-20-14-3-2-6-19-11-14/h2-6,9,11,20H,7-8,10H2,1H3,(H,21,23)(H,22,24)
• InChIKey: VMHOTYIGEIQBKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.086987
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4177214
• LogD (pH = 7.4): 1.6888274
• Log P: 1.6942108
• 摩尔折射率: 95.9559 cm^3
• 极化性: 35.433773 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: 2.42
• LOG S: -3.8
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 7