1-(1H-imidazol-4-ylmethyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 607241
• 分子式: C13H16N6O2
• 平均质量: 288.30514
• 单一同位素质量: 288.13347378
• SMILES: C1(N(Cc2nc[nH]c2)CCN(c2ncccn2)C1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(CCN1Cc1nc[nH]c1)c1ncccn1
• InChI: InChI=1S/C13H16N6O2/c20-12(21)11-8-19(13-15-2-1-3-16-13)5-4-18(11)7-10-6-14-9-17-10/h1-3,6,9,11H,4-5,7-8H2,(H,14,17)(H,20,21)
• InChIKey: WCRKMQPNPXDTJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-4-ylmethyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-(1H-imidazol-4-ylmethyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• 别名: 1-(1H-imidazol-4-ylmethyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.922366
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.316033
• LogD (pH = 7.4): -2.3504841
• Log P: -1.3027184
• 摩尔折射率: 76.0221 cm^3
• 极化性: 28.511261 Å^3
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.08
• LOG S: -4.62
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 4