2-(2,6-dimethoxypyridin-3-yl)-2-[methyl(quinolin-8-ylmethyl)amino]acetic acid

• ChemBase编号: 452429
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(c(nc(cc1)OC)OC)C(N(Cc1c2ncccc2ccc1)C)C(=O)O
• Canonical SMILES: COc1nc(OC)ccc1C(N(Cc1cccc2c1nccc2)C)C(=O)O
• InChI: InChI=1S/C20H21N3O4/c1-23(12-14-7-4-6-13-8-5-11-21-17(13)14)18(20(24)25)15-9-10-16(26-2)22-19(15)27-3/h4-11,18H,12H2,1-3H3,(H,24,25)
• InChIKey: ILMJWKLEOHHZFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxypyridin-3-yl)-2-[methyl(quinolin-8-ylmethyl)amino]acetic acid
• IUPAC传统名: (2,6-dimethoxypyridin-3-yl)[methyl(quinolin-8-ylmethyl)amino]acetic acid
• 别名: (2,6-dimethoxypyridin-3-yl)[methyl(quinolin-8-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.0160619
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.41781646
• LogD (pH = 7.4): 0.35914195
• Log P: 0.41723186
• 摩尔折射率: 100.361 cm^3
• 极化性: 40.07372 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.4
• LOG S: -6.85
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 7