2-(2,5-dimethylphenyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 616839
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)Cc2c(ccc(c2)C)C)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)Cc1cc(C)ccc1C
• InChI: InChI=1S/C21H28N4O/c1-16-6-7-17(2)19(13-16)14-20(26)23-15-18-5-4-8-22-21(18)25-11-9-24(3)10-12-25/h4-8,13H,9-12,14-15H2,1-3H3,(H,23,26)
• InChIKey: MDMHYDJGANYPOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dimethylphenyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(2,5-dimethylphenyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.640636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1155093
• LogD (pH = 7.4): 2.8018317
• Log P: 3.110992
• 摩尔折射率: 107.4148 cm^3
• 极化性: 40.432446 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.44
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5