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

• ChemBase编号: 600907
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c2c3c(ccc2)cccc3)ncc(CN2CC(N(CC2)C)CCO)cn1
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C22H26N4O/c1-25-10-11-26(16-19(25)9-12-27)15-17-13-23-22(24-14-17)21-8-4-6-18-5-2-3-7-20(18)21/h2-8,13-14,19,27H,9-12,15-16H2,1H3
• InChIKey: UFZBZIIEKONSOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.021343218
• LogD (pH = 7.4): 1.8077186
• Log P: 2.6000757
• 摩尔折射率: 120.0043 cm^3
• 极化性: 44.085453 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -2.09
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5