2-(6-aminopyridin-3-yl)-2-[methyl({[3-(trifluoromethyl)phenyl]methyl})amino]acetic acid

• ChemBase编号: 745696
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: C(c1cc(CN(C(C(=O)O)c2cnc(N)cc2)C)ccc1)(F)(F)F
• Canonical SMILES: Nc1ccc(cn1)C(N(Cc1cccc(c1)C(F)(F)F)C)C(=O)O
• InChI: InChI=1S/C16H16F3N3O2/c1-22(9-10-3-2-4-12(7-10)16(17,18)19)14(15(23)24)11-5-6-13(20)21-8-11/h2-8,14H,9H2,1H3,(H2,20,21)(H,23,24)
• InChIKey: LOVQILUJSTUGHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-aminopyridin-3-yl)-2-[methyl({[3-(trifluoromethyl)phenyl]methyl})amino]acetic acid
• IUPAC传统名: (6-aminopyridin-3-yl)[methyl({[3-(trifluoromethyl)phenyl]methyl})amino]acetic acid
• 别名: (6-aminopyridin-3-yl){methyl[3-(trifluoromethyl)benzyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 1.1894908
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.09860141
• LogD (pH = 7.4): 0.008615835
• Log P: 0.018603882
• 摩尔折射率: 83.8739 cm^3
• 极化性: 30.6813 Å^3
• 极化表面积: 79.45 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: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -6.24
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 6