2-(4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-1-(2-methylpropyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 319278
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(CN(Cc2cnc(nc2)c2ccc(cc2)OC)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1cnc(nc1)c1ccc(cc1)OC
• InChI: InChI=1S/C22H32N4O2/c1-17(2)14-26-10-9-25(16-20(26)8-11-27)15-18-12-23-22(24-13-18)19-4-6-21(28-3)7-5-19/h4-7,12-13,17,20,27H,8-11,14-16H2,1-3H3
• InChIKey: ODIRTPBJLMZIEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-1-(2-methylpropyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-1-(2-methylpropyl)piperazin-2-yl)ethanol
• 别名: 2-(1-isobutyl-4-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5784812
• LogD (pH = 7.4): 1.1137551
• Log P: 2.6270154
• 摩尔折射率: 123.7615 cm^3
• 极化性: 44.539494 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: 6
• 质子供体: 1
• Log P: 3.14
• LOG S: -1.37
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6