2-{4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 333282
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: n1c(N2CC(N(CC2)CC(C)C)CCO)ncc(c1N(C)C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C17H31N5O/c1-13(2)11-21-7-8-22(12-15(21)6-9-23)17-18-10-14(3)16(19-17)20(4)5/h10,13,15,23H,6-9,11-12H2,1-5H3
• InChIKey: LDLJUKYNVXUEJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-{4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-isobutylpiperazin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921739
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4732897
• LogD (pH = 7.4): 1.5909934
• Log P: 2.5735357
• 摩尔折射率: 97.5024 cm^3
• 极化性: 36.093044 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.51
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6