2-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid

• ChemBase编号: 753694
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(c(nccc1)CN(Cc1ncc(cc1)CC)C)C(=O)O
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1ncccc1C(=O)O)C
• InChI: InChI=1S/C16H19N3O2/c1-3-12-6-7-13(18-9-12)10-19(2)11-15-14(16(20)21)5-4-8-17-15/h4-9H,3,10-11H2,1-2H3,(H,20,21)
• InChIKey: JRDLQHVJPFCWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid
• 别名: 2-{[[(5-ethylpyridin-2-yl)methyl](methyl)amino]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.3285742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2618372
• LogD (pH = 7.4): -1.2596052
• Log P: -0.1921743
• 摩尔折射率: 80.7535 cm^3
• 极化性: 31.101265 Å^3
• 极化表面积: 66.32 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: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.38
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6