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

• ChemBase编号: 455475
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)c2cc(c3ncc[nH]3)ccc2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C21H24N6O/c1-26-10-12-27(13-11-26)20-18(6-3-7-24-20)15-25-21(28)17-5-2-4-16(14-17)19-22-8-9-23-19/h2-9,14H,10-13,15H2,1H3,(H,22,23)(H,25,28)
• InChIKey: FYZIAXZGMYUGJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.621492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6495586
• LogD (pH = 7.4): 1.672619
• Log P: 2.010284
• 摩尔折射率: 121.3374 cm^3
• 极化性: 41.918602 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: 1.55
• LOG S: -3.27
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 5