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

• ChemBase编号: 319826
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: N1(C(CN(Cc2cnc(c3c4c(ccc3)cccc4)nc2)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C26H34N4O/c1-26(2,3)19-30-13-12-29(18-22(30)11-14-31)17-20-15-27-25(28-16-20)24-10-6-8-21-7-4-5-9-23(21)24/h4-10,15-16,22,31H,11-14,17-19H2,1-3H3
• InChIKey: JTMAFUBXZNQERR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-(1-(2,2-dimethylpropyl)-4-{[2-(1-naphthyl)-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): 1.1489823
• LogD (pH = 7.4): 2.8824556
• Log P: 4.258123
• 摩尔折射率: 138.1466 cm^3
• 极化性: 51.473225 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: 4.76
• LOG S: -2.82
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7