2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-(2-ethoxypyridin-3-yl)acetic acid

• ChemBase编号: 516332
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(N2CCN(C(c3c(nccc3)OCC)C(=O)O)CC2)nc(cnc1C)C
• Canonical SMILES: CCOc1ncccc1C(N1CCN(CC1)c1nc(C)cnc1C)C(=O)O
• InChI: InChI=1S/C19H25N5O3/c1-4-27-18-15(6-5-7-20-18)16(19(25)26)23-8-10-24(11-9-23)17-14(3)21-12-13(2)22-17/h5-7,12,16H,4,8-11H2,1-3H3,(H,25,26)
• InChIKey: OEYBSVDWUUJUIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-(2-ethoxypyridin-3-yl)acetic acid
• IUPAC传统名: [4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl](2-ethoxypyridin-3-yl)acetic acid
• 别名: [4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl](2-ethoxypyridin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.6104724
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.92918533
• LogD (pH = 7.4): -2.0468318
• Log P: -0.624475
• 摩尔折射率: 101.5303 cm^3
• 极化性: 38.64852 Å^3
• 极化表面积: 91.68 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: 7
• 质子供体: 1
• Log P: 2.43
• LOG S: -6.05
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 6