2-(2,6-dimethoxypyridin-3-yl)-2-[ethyl(methyl)amino]acetic acid

• ChemBase编号: 394837
• 分子式: C12H18N2O4
• 平均质量: 254.28232
• 单一同位素质量: 254.12665707
• SMILES: c1(c(nc(cc1)OC)OC)C(C(=O)O)N(CC)C
• Canonical SMILES: CCN(C(c1ccc(nc1OC)OC)C(=O)O)C
• InChI: InChI=1S/C12H18N2O4/c1-5-14(2)10(12(15)16)8-6-7-9(17-3)13-11(8)18-4/h6-7,10H,5H2,1-4H3,(H,15,16)
• InChIKey: PGRTZWZRNRGBLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxypyridin-3-yl)-2-[ethyl(methyl)amino]acetic acid
• IUPAC传统名: (2,6-dimethoxypyridin-3-yl)[ethyl(methyl)amino]acetic acid
• 别名: (2,6-dimethoxypyridin-3-yl)[ethyl(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 0.9134706
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1103336
• LogD (pH = 7.4): -1.1500959
• Log P: -1.1099842
• 摩尔折射率: 66.5757 cm^3
• 极化性: 25.761726 Å^3
• 极化表面积: 71.89 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: 1.95
• LOG S: -4.79
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6