2-[1-(2,6-dimethylquinolin-4-yl)-N-methylformamido]-2-(pyridin-3-yl)acetic acid

• ChemBase编号: 765693
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N(C(C(=O)O)c1cnccc1)C
• Canonical SMILES: OC(=O)C(N(C(=O)c1cc(C)nc2c1cc(C)cc2)C)c1cccnc1
• InChI: InChI=1S/C20H19N3O3/c1-12-6-7-17-15(9-12)16(10-13(2)22-17)19(24)23(3)18(20(25)26)14-5-4-8-21-11-14/h4-11,18H,1-3H3,(H,25,26)
• InChIKey: GUTHJUYKLZKSID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,6-dimethylquinolin-4-yl)-N-methylformamido]-2-(pyridin-3-yl)acetic acid
• IUPAC传统名: [1-(2,6-dimethylquinolin-4-yl)-N-methylformamido](pyridin-3-yl)acetic acid
• 别名: [[(2,6-dimethyl-4-quinolinyl)carbonyl](methyl)amino](3-pyridinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1770513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.55693763
• LogD (pH = 7.4): -0.9611306
• Log P: 1.1225065
• 摩尔折射率: 96.7694 cm^3
• 极化性: 38.028015 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -1.8
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4