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

• ChemBase编号: 767578
• 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)c2ccc(n3cncc3)cc2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C21H24N6O/c1-25-11-13-26(14-12-25)20-18(3-2-8-23-20)15-24-21(28)17-4-6-19(7-5-17)27-10-9-22-16-27/h2-10,16H,11-15H2,1H3,(H,24,28)
• InChIKey: BZOLDAZZCSUNRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.441217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.603646
• LogD (pH = 7.4): 1.5254468
• Log P: 1.8671483
• 摩尔折射率: 121.2294 cm^3
• 极化性: 41.925503 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -4.22
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5