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

• ChemBase编号: 743140
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(N2CC(N(Cc3ccc(cc3)OCC)CC2)CCO)nc(ncc1CC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)c1nc(C)ncc1CC
• InChI: InChI=1S/C22H32N4O2/c1-4-19-14-23-17(3)24-22(19)26-12-11-25(20(16-26)10-13-27)15-18-6-8-21(9-7-18)28-5-2/h6-9,14,20,27H,4-5,10-13,15-16H2,1-3H3
• InChIKey: MCYSBXGCOJXLQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1200105
• LogD (pH = 7.4): 3.1197045
• Log P: 3.4522517
• 摩尔折射率: 114.4334 cm^3
• 极化性: 43.303078 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8