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

• ChemBase编号: 340197
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1c([nH]c2c1cc(CC(=O)NCc1c(N3CCN(CC3)C)nccc1)cc2)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C21H26N6O/c1-15-24-18-6-5-16(12-19(18)25-15)13-20(28)23-14-17-4-3-7-22-21(17)27-10-8-26(2)9-11-27/h3-7,12H,8-11,13-14H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: AOZPDWGPEHGXHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.676367
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2585126
• LogD (pH = 7.4): 1.1540309
• Log P: 1.4934721
• 摩尔折射率: 110.6836 cm^3
• 极化性: 42.979855 Å^3
• 极化表面积: 77.15 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: 0.38
• LOG S: -2.28
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 5