2-[4-(5-ethyl-2-methylpyrimidin-4-yl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 601978
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(N2CC(N(Cc3c(F)cccc3)CC2)CCO)nc(ncc1CC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)c1nc(C)ncc1CC
• InChI: InChI=1S/C20H27FN4O/c1-3-16-12-22-15(2)23-20(16)25-10-9-24(18(14-25)8-11-26)13-17-6-4-5-7-19(17)21/h4-7,12,18,26H,3,8-11,13-14H2,1-2H3
• InChIKey: BKXBYIQTZVFTBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-ethyl-2-methylpyrimidin-4-yl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(5-ethyl-2-methylpyrimidin-4-yl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(5-ethyl-2-methyl-4-pyrimidinyl)-1-(2-fluorobenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5746385
• LogD (pH = 7.4): 3.299137
• Log P: 3.4455225
• 摩尔折射率: 103.438 cm^3
• 极化性: 38.6002 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.77
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6