[(1-methyl-1H-imidazol-2-yl)methyl]({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amine

• ChemBase编号: 543329
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNCc2n(ccn2)C)cccn1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)c1ncccc1CNCc1nccn1C
• InChI: InChI=1S/C22H28N6/c1-18-6-3-4-8-20(18)27-12-14-28(15-13-27)22-19(7-5-9-25-22)16-23-17-21-24-10-11-26(21)2/h3-11,23H,12-17H2,1-2H3
• InChIKey: UKYBMFZNMJOOOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-imidazol-2-yl)methyl]({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• IUPAC传统名: [(1-methylimidazol-2-yl)methyl]({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• 别名: 1-(1-methyl-1H-imidazol-2-yl)-N-({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8360407
• LogD (pH = 7.4): 3.0614853
• Log P: 3.1709304
• 摩尔折射率: 115.2721 cm^3
• 极化性: 43.089367 Å^3
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -4.87
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 6