1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 352447
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: C1(N(C(=O)CCn2c(ncc2)CC)CCN(c2ncccn2)C1)C(=O)O
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCN(CC1C(=O)O)c1ncccn1
• InChI: InChI=1S/C17H22N6O3/c1-2-14-18-7-9-21(14)8-4-15(24)23-11-10-22(12-13(23)16(25)26)17-19-5-3-6-20-17/h3,5-7,9,13H,2,4,8,10-12H2,1H3,(H,25,26)
• InChIKey: PHPQPGDLYYUTGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-[3-(2-ethylimidazol-1-yl)propanoyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• 别名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8162918
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8716225
• LogD (pH = 7.4): -1.2576824
• Log P: -0.8701173
• 摩尔折射率: 94.3655 cm^3
• 极化性: 35.508083 Å^3
• 极化表面积: 104.45 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: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 6