2-{[(1-methyl-1H-imidazol-2-yl)methyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amino}ethan-1-ol

• ChemBase编号: 831727
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(n(ccn1)C)CN(Cc1cnc(nc1)c1cc2c(cc1)cccc2)CCO
• Canonical SMILES: OCCN(Cc1nccn1C)Cc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H23N5O/c1-26-9-8-23-21(26)16-27(10-11-28)15-17-13-24-22(25-14-17)20-7-6-18-4-2-3-5-19(18)12-20/h2-9,12-14,28H,10-11,15-16H2,1H3
• InChIKey: ZBYMNEYQULGUIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-methyl-1H-imidazol-2-yl)methyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amino}ethan-1-ol
• IUPAC传统名: 2-{[(1-methylimidazol-2-yl)methyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amino}ethanol
• 别名: 2-([(1-methyl-1H-imidazol-2-yl)methyl]{[2-(2-naphthyl)pyrimidin-5-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.591785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8780249
• LogD (pH = 7.4): 2.5845916
• Log P: 2.6108556
• 摩尔折射率: 121.2097 cm^3
• 极化性: 44.04845 Å^3
• 极化表面积: 67.07 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: 1.84
• LOG S: -2.48
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7