2-[4-(5-ethyl-2-methylpyrimidin-4-yl)-1-(furan-2-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 852420
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(N2CC(N(Cc3occc3)CC2)CCO)nc(ncc1CC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)c1nc(C)ncc1CC
• InChI: InChI=1S/C18H26N4O2/c1-3-15-11-19-14(2)20-18(15)22-8-7-21(16(12-22)6-9-23)13-17-5-4-10-24-17/h4-5,10-11,16,23H,3,6-9,12-13H2,1-2H3
• InChIKey: RPUOCYBYKLPYAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-ethyl-2-methylpyrimidin-4-yl)-1-(furan-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(5-ethyl-2-methylpyrimidin-4-yl)-1-(furan-2-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(5-ethyl-2-methylpyrimidin-4-yl)-1-(2-furylmethyl)piperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.9217205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06933382
• LogD (pH = 7.4): 2.1212912
• Log P: 2.354148
• 摩尔折射率: 95.6125 cm^3
• 极化性: 35.814056 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.23
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6