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

• ChemBase编号: 339591
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(CC(C)C)C)cccn1
• Canonical SMILES: CC(CC(NCc1cccnc1N1CCN(CC1)c1ccccn1)C)C
• InChI: InChI=1S/C21H31N5/c1-17(2)15-18(3)24-16-19-7-6-10-23-21(19)26-13-11-25(12-14-26)20-8-4-5-9-22-20/h4-10,17-18,24H,11-16H2,1-3H3
• InChIKey: ZFMQPBUBWZNDET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methylpentan-2-yl)({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• IUPAC传统名: (4-methylpentan-2-yl)({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• 别名: (1,3-dimethylbutyl){[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.105787866
• LogD (pH = 7.4): 2.1868212
• Log P: 4.1589417
• 摩尔折射率: 109.4374 cm^3
• 极化性: 41.474712 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.42
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7