N-ethyl-5-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 343206
• 分子式: C17H22FN5
• 平均质量: 315.3884832
• 单一同位素质量: 315.18592395
• SMILES: N1(c2c(F)cccc2)CCN(Cc2cnc(nc2)NCC)CC1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C17H22FN5/c1-2-19-17-20-11-14(12-21-17)13-22-7-9-23(10-8-22)16-6-4-3-5-15(16)18/h3-6,11-12H,2,7-10,13H2,1H3,(H,19,20,21)
• InChIKey: ONMZEBDPRNQOBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.358151
• LogD (pH = 7.4): 2.3311172
• Log P: 2.380446
• 摩尔折射率: 92.9184 cm^3
• 极化性: 33.754604 Å^3
• 极化表面积: 44.29 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: 1
• Log P: 2.19
• LOG S: -2.36
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5