2-{4-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]pyrimidin-5-yl}acetic acid

• ChemBase编号: 514012
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(c(CC(=O)O)cncn1)N1CCN(c2cc(ncn2)CC)CC1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)c1ncncc1CC(=O)O
• InChI: InChI=1S/C16H20N6O2/c1-2-13-8-14(19-11-18-13)21-3-5-22(6-4-21)16-12(7-15(23)24)9-17-10-20-16/h8-11H,2-7H2,1H3,(H,23,24)
• InChIKey: RHBZFPGYIMJJCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]pyrimidin-5-yl}acetic acid
• IUPAC传统名: {4-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]pyrimidin-5-yl}acetic acid
• 别名: {4-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]pyrimidin-5-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3694983
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.49678224
• LogD (pH = 7.4): -1.5565938
• Log P: -0.5839727
• 摩尔折射率: 91.5168 cm^3
• 极化性: 33.10441 Å^3
• 极化表面积: 95.34 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: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.73
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 5