3-({4-[4-(2-ethoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl}amino)phenol

• ChemBase编号: 378410
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(nc(cc1N1CCN(CC1)CCOCC)C)Nc1cc(O)ccc1
• Canonical SMILES: CCOCCN1CCN(CC1)c1cc(C)nc(n1)Nc1cccc(c1)O
• InChI: InChI=1S/C19H27N5O2/c1-3-26-12-11-23-7-9-24(10-8-23)18-13-15(2)20-19(22-18)21-16-5-4-6-17(25)14-16/h4-6,13-14,25H,3,7-12H2,1-2H3,(H,20,21,22)
• InChIKey: QWHFWDVGRWLDMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[4-(2-ethoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl}amino)phenol
• IUPAC传统名: 3-({4-[4-(2-ethoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl}amino)phenol
• 别名: 3-({4-[4-(2-ethoxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl}amino)phenol

理论计算性质

JChem

• Acid pKa: 9.63292
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.037466194
• LogD (pH = 7.4): 2.525827
• Log P: 2.8557055
• 摩尔折射率: 104.3112 cm^3
• 极化性: 38.996723 Å^3
• 极化表面积: 73.75 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: 2
• Log P: 1.89
• LOG S: -2.33
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 7