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

• ChemBase编号: 681994
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)C(=O)Nc2ccc(cc2)C)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C20H25N5O2/c1-15-5-7-17(8-6-15)23-20(27)19(26)22-14-16-4-3-9-21-18(16)25-12-10-24(2)11-13-25/h3-9H,10-14H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: ZGCZFCMKEXGPAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.40792
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16167696
• LogD (pH = 7.4): 1.8479347
• Log P: 2.157127
• 摩尔折射率: 107.7239 cm^3
• 极化性: 39.86053 Å^3
• 极化表面积: 77.57 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: 1.36
• LOG S: -3.04
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5