2-[6-(2,2-dimethylpropanamido)pyridin-3-yl]-2-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}acetic acid

• ChemBase编号: 527023
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: n1c(noc1CC)CN(C(C(=O)O)c1cnc(NC(=O)C(C)(C)C)cc1)C
• Canonical SMILES: CCc1onc(n1)CN(C(c1ccc(nc1)NC(=O)C(C)(C)C)C(=O)O)C
• InChI: InChI=1S/C18H25N5O4/c1-6-14-20-13(22-27-14)10-23(5)15(16(24)25)11-7-8-12(19-9-11)21-17(26)18(2,3)4/h7-9,15H,6,10H2,1-5H3,(H,24,25)(H,19,21,26)
• InChIKey: ALSIVERXMOZXPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(2,2-dimethylpropanamido)pyridin-3-yl]-2-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}acetic acid
• IUPAC传统名: [6-(2,2-dimethylpropanamido)pyridin-3-yl]({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino})acetic acid
• 别名: {6-[(2,2-dimethylpropanoyl)amino]pyridin-3-yl}[[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8315623
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1195996
• LogD (pH = 7.4): -0.38125226
• Log P: 2.1791286
• 摩尔折射率: 100.9596 cm^3
• 极化性: 37.625317 Å^3
• 极化表面积: 121.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.23
• LOG S: -5.91
• 极化表面积: 121.45 Å^2
• 可自由旋转的化学键: 8