2-{6-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 378109
• 分子式: C17H22ClN5
• 平均质量: 331.84308
• 单一同位素质量: 331.15637341
• SMILES: c1(nc(nc(c1)CCN)C)N1CCN(c2c(Cl)cccc2)CC1
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C17H22ClN5/c1-13-20-14(6-7-19)12-17(21-13)23-10-8-22(9-11-23)16-5-3-2-4-15(16)18/h2-5,12H,6-11,19H2,1H3
• InChIKey: JQLWPFHMOFBGFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{6-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethanamine
• 别名: (2-{6-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.090045944
• LogD (pH = 7.4): 1.1138602
• Log P: 3.2533112
• 摩尔折射率: 96.0928 cm^3
• 极化性: 35.808334 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.38
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4