4-acetamido-3-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide

• ChemBase编号: 714336
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)c2cc(c(NC(=O)C)cc2)C)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1ccc(c(c1)C)NC(=O)C
• InChI: InChI=1S/C21H27N5O2/c1-15-13-17(6-7-19(15)24-16(2)27)21(28)23-14-18-5-4-8-22-20(18)26-11-9-25(3)10-12-26/h4-8,13H,9-12,14H2,1-3H3,(H,23,28)(H,24,27)
• InChIKey: WGMHEEILAVSOJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14034072
• LogD (pH = 7.4): 1.5459628
• Log P: 1.8551155
• 摩尔折射率: 113.1852 cm^3
• 极化性: 41.48407 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
• Acid pKa: 13.835507

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.15
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5