1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 458195
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: C1(N(Cc2n(ccn2)C)CCN(c2ncccn2)C1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(CCN1Cc1nccn1C)c1ncccn1
• InChI: InChI=1S/C14H18N6O2/c1-18-6-5-15-12(18)10-19-7-8-20(9-11(19)13(21)22)14-16-3-2-4-17-14/h2-6,11H,7-10H2,1H3,(H,21,22)
• InChIKey: ZCCCTSWKJFXPBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7634444
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1214538
• LogD (pH = 7.4): -2.3015046
• Log P: -1.0654587
• 摩尔折射率: 80.768 cm^3
• 极化性: 30.264317 Å^3
• 极化表面积: 87.38 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: 1
• Log P: 1.1
• LOG S: -4.41
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4