N'-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)ethanediamide

• ChemBase编号: 819697
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)C(=O)N)cccn1
• Canonical SMILES: NC(=O)C(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C17H20N6O2/c18-15(24)17(25)21-12-13-4-3-7-20-16(13)23-10-8-22(9-11-23)14-5-1-2-6-19-14/h1-7H,8-12H2,(H2,18,24)(H,21,25)
• InChIKey: UVXWCSHGASZGRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)ethanediamide
• IUPAC传统名: N'-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)ethanediamide
• 别名: N-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}ethanediamide

理论计算性质

JChem

• Acid pKa: 12.082338
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.87638247
• LogD (pH = 7.4): 0.60540533
• Log P: 0.6703662
• 摩尔折射率: 94.8827 cm^3
• 极化性: 35.01222 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.51
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 5