2-{4-[(2,5-difluorophenyl)methyl]piperazin-1-yl}-N-ethyl-N-methylpyrimidin-4-amine

• ChemBase编号: 662017
• 分子式: C18H23F2N5
• 平均质量: 347.4055264
• 单一同位素质量: 347.1921522
• SMILES: n1c(N2CCN(Cc3c(ccc(c3)F)F)CC2)nccc1N(CC)C
• Canonical SMILES: CCN(c1ccnc(n1)N1CCN(CC1)Cc1cc(F)ccc1F)C
• InChI: InChI=1S/C18H23F2N5/c1-3-23(2)17-6-7-21-18(22-17)25-10-8-24(9-11-25)13-14-12-15(19)4-5-16(14)20/h4-7,12H,3,8-11,13H2,1-2H3
• InChIKey: XSDOOZOXEBOHAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,5-difluorophenyl)methyl]piperazin-1-yl}-N-ethyl-N-methylpyrimidin-4-amine
• IUPAC传统名: 2-{4-[(2,5-difluorophenyl)methyl]piperazin-1-yl}-N-ethyl-N-methylpyrimidin-4-amine
• 别名: 2-[4-(2,5-difluorobenzyl)piperazin-1-yl]-N-ethyl-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4779072
• LogD (pH = 7.4): 3.7103615
• Log P: 3.7528713
• 摩尔折射率: 97.6831 cm^3
• 极化性: 35.283165 Å^3
• 极化表面积: 35.5 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: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.56
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5