2-(4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1-(2-methylpropyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 829130
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(C(CN(Cc2cnc(nc2)c2cc(ccc2)C)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C22H32N4O/c1-17(2)14-26-9-8-25(16-21(26)7-10-27)15-19-12-23-22(24-13-19)20-6-4-5-18(3)11-20/h4-6,11-13,17,21,27H,7-10,14-16H2,1-3H3
• InChIKey: UEYDYVPXPXTTNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1-(2-methylpropyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1-(2-methylpropyl)piperazin-2-yl)ethanol
• 别名: 2-(1-isobutyl-4-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.118512735
• LogD (pH = 7.4): 1.8113157
• Log P: 3.3229065
• 摩尔折射率: 122.3395 cm^3
• 极化性: 43.81038 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -2.06
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6