2-{4-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-6-methylpyrimidin-2-yl}phenol

• ChemBase编号: 723278
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nc(N2CC(N(CC2)C)CCO)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: OCCC1CN(CCN1C)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H24N4O2/c1-13-11-17(22-9-8-21(2)14(12-22)7-10-23)20-18(19-13)15-5-3-4-6-16(15)24/h3-6,11,14,23-24H,7-10,12H2,1-2H3
• InChIKey: PVDKAGWBBGANBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-6-methylpyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-6-methylpyrimidin-2-yl}phenol
• 别名: 2-{4-[3-(2-hydroxyethyl)-4-methyl-1-piperazinyl]-6-methyl-2-pyrimidinyl}phenol

理论计算性质

JChem

• Acid pKa: 7.179442
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.01585687
• LogD (pH = 7.4): 1.5707179
• Log P: 1.4782157
• 摩尔折射率: 106.3259 cm^3
• 极化性: 36.62685 Å^3
• 极化表面积: 72.72 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: 5
• 质子供体: 2
• Log P: 2.05
• LOG S: -1.76
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4