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

• ChemBase编号: 865489
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(nc(ncc1CCC)C)N1CCN(Cc2cc(c(cc2)O)C)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCN(CC1)Cc1ccc(c(c1)C)O)C
• InChI: InChI=1S/C20H28N4O/c1-4-5-18-13-21-16(3)22-20(18)24-10-8-23(9-11-24)14-17-6-7-19(25)15(2)12-17/h6-7,12-13,25H,4-5,8-11,14H2,1-3H3
• InChIKey: CWMOEXMWCYKTDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.851331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2248373
• LogD (pH = 7.4): 4.1945767
• Log P: 4.4973264
• 摩尔折射率: 104.0168 cm^3
• 极化性: 38.85573 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.03
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5