1-methyl-4-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}piperazine-2-carboxylic acid

• ChemBase编号: 547112
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: C1(CN(C(=O)CN2CCN(c3ncccn3)CC2)CCN1C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H24N6O3/c1-19-5-8-22(11-13(19)15(24)25)14(23)12-20-6-9-21(10-7-20)16-17-3-2-4-18-16/h2-4,13H,5-12H2,1H3,(H,24,25)
• InChIKey: JNMVEVZLFDRVBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 1.4964052
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.788079
• LogD (pH = 7.4): -3.4828427
• Log P: -3.403527
• 摩尔折射率: 92.7272 cm^3
• 极化性: 35.1643 Å^3
• 极化表面积: 93.11 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1
• Log P: 0.55
• LOG S: -4.28
• 极化表面积: 93.11 Å^2