2-ethoxy-6-{[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl}phenol

• ChemBase编号: 496073
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(N2CCN(Cc3c(c(OCC)ccc3)O)CC2)ncc(cn1)CCC
• Canonical SMILES: CCCc1cnc(nc1)N1CCN(CC1)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C20H28N4O2/c1-3-6-16-13-21-20(22-14-16)24-11-9-23(10-12-24)15-17-7-5-8-18(19(17)25)26-4-2/h5,7-8,13-14,25H,3-4,6,9-12,15H2,1-2H3
• InChIKey: ITLLNGMKUSDFGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-{[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl}phenol
• IUPAC传统名: 2-ethoxy-6-{[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl}phenol
• 别名: 2-ethoxy-6-{[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.210947
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5353135
• LogD (pH = 7.4): 3.224643
• Log P: 3.4948864
• 摩尔折射率: 105.1955 cm^3
• 极化性: 39.685425 Å^3
• 极化表面积: 61.72 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: 2.82
• LOG S: -3.2
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7