4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 98916
• 分子式: C15H18FN5
• 平均质量: 287.3353232
• 单一同位素质量: 287.15462382
• SMILES: N1(c2nc(nc(c2)C)N)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C15H18FN5/c1-11-10-14(19-15(17)18-11)21-8-6-20(7-9-21)13-4-2-12(16)3-5-13/h2-5,10H,6-9H2,1H3,(H2,17,18,19)
• InChIKey: YRROOFFSKFANIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-amine
• 别名: 4-[4-(4-Fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-amine; 2-Amino-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidine

登记号

• PubChem SID: 162105197
• PubChem CID: 5095154

理论计算性质

• Acid pKa: 17.018993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7759067
• LogD (pH = 7.4): 1.9238
• Log P: 2.6144087
• 摩尔折射率: 83.4673 cm^3
• 极化性: 29.623405 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant