2-[4-(4-ethyl-5-methylpyrimidin-2-yl)-1-methylpiperazin-2-yl]ethan-1-ol

• ChemBase编号: 854446
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(N2CC(N(CC2)C)CCO)nc(c(cn1)C)CC
• Canonical SMILES: OCCC1CN(CCN1C)c1ncc(c(n1)CC)C
• InChI: InChI=1S/C14H24N4O/c1-4-13-11(2)9-15-14(16-13)18-7-6-17(3)12(10-18)5-8-19/h9,12,19H,4-8,10H2,1-3H3
• InChIKey: SPEHGZKYPCHLTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-ethyl-5-methylpyrimidin-2-yl)-1-methylpiperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(4-ethyl-5-methylpyrimidin-2-yl)-1-methylpiperazin-2-yl]ethanol
• 别名: 2-[4-(4-ethyl-5-methyl-2-pyrimidinyl)-1-methyl-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5048295
• LogD (pH = 7.4): 1.1208572
• Log P: 1.4586371
• 摩尔折射率: 78.2345 cm^3
• 极化性: 29.355148 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -1.74
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4