1-(3,6-dimethylpyrazin-2-yl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 863289
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: C1(n2cncc2)(C(=O)O)CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCC(CC1)(C(=O)O)n1cncc1)C
• InChI: InChI=1S/C15H19N5O2/c1-11-9-17-12(2)13(18-11)19-6-3-15(4-7-19,14(21)22)20-8-5-16-10-20/h5,8-10H,3-4,6-7H2,1-2H3,(H,21,22)
• InChIKey: RHECYXREXJCPGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,6-dimethylpyrazin-2-yl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3,6-dimethylpyrazin-2-yl)-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(3,6-dimethylpyrazin-2-yl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5412855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7151296
• LogD (pH = 7.4): -1.430066
• Log P: -0.69432044
• 摩尔折射率: 81.1662 cm^3
• 极化性: 30.494064 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.64
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3