[(6-methylpyridin-2-yl)methyl]({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine

• ChemBase编号: 705063
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNCc2nc(ccc2)C)cccn1
• Canonical SMILES: Cc1cccc(n1)CNCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C22H26N6/c1-18-6-4-8-20(26-18)17-23-16-19-7-5-11-25-22(19)28-14-12-27(13-15-28)21-9-2-3-10-24-21/h2-11,23H,12-17H2,1H3
• InChIKey: DNMVYCUECOKZGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methylpyridin-2-yl)methyl]({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• IUPAC传统名: [(6-methylpyridin-2-yl)methyl]({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• 别名: 1-(6-methyl-2-pyridinyl)-N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.16070718
• LogD (pH = 7.4): 2.5585873
• Log P: 2.8510911
• 摩尔折射率: 113.1214 cm^3
• 极化性: 42.717003 Å^3
• 极化表面积: 57.18 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: 1.28
• LOG S: -4.96
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6