2-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-5-fluoro-N,N-dimethylpyrimidin-4-amine

• ChemBase编号: 786179
• 分子式: C17H27FN6
• 平均质量: 334.4348832
• 单一同位素质量: 334.22812311
• SMILES: n1c(N2CCN(C3CN4CCC3CC4)CC2)ncc(c1N(C)C)F
• Canonical SMILES: CN(c1nc(ncc1F)N1CCN(CC1)C1CN2CCC1CC2)C
• InChI: InChI=1S/C17H27FN6/c1-21(2)16-14(18)11-19-17(20-16)24-9-7-23(8-10-24)15-12-22-5-3-13(15)4-6-22/h11,13,15H,3-10,12H2,1-2H3
• InChIKey: LJPAUNINSYWDNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-5-fluoro-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 2-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-5-fluoro-N,N-dimethylpyrimidin-4-amine
• 别名: 2-[4-(1-azabicyclo[2.2.2]oct-3-yl)-1-piperazinyl]-5-fluoro-N,N-dimethyl-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0416121
• LogD (pH = 7.4): -0.048709996
• Log P: 1.9045372
• 摩尔折射率: 96.0758 cm^3
• 极化性: 35.298313 Å^3
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.0
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 3