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

• ChemBase编号: 650437
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc(ncc1CCC)C)N1CCN(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCN(CC1)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C20H26N4O2/c1-3-4-18-13-21-15(2)22-19(18)24-11-9-23(10-12-24)14-16-5-7-17(8-6-16)20(25)26/h5-8,13H,3-4,9-12,14H2,1-2H3,(H,25,26)
• InChIKey: YNASUJBEUCWYSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6834683
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6981853
• LogD (pH = 7.4): 0.8956081
• Log P: 0.9828595
• 摩尔折射率: 104.2509 cm^3
• 极化性: 38.805744 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.75
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6