2-hydroxy-5-({methyl[1-(pyridin-2-yl)propan-2-yl]amino}methyl)benzoic acid

• ChemBase编号: 750329
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(C(=O)O)c(ccc(c1)CN(C(Cc1ncccc1)C)C)O
• Canonical SMILES: CN(C(Cc1ccccn1)C)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C17H20N2O3/c1-12(9-14-5-3-4-8-18-14)19(2)11-13-6-7-16(20)15(10-13)17(21)22/h3-8,10,12,20H,9,11H2,1-2H3,(H,21,22)
• InChIKey: HFMSBVMWEGWODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-({methyl[1-(pyridin-2-yl)propan-2-yl]amino}methyl)benzoic acid
• IUPAC传统名: 2-hydroxy-5-({methyl[1-(pyridin-2-yl)propan-2-yl]amino}methyl)benzoic acid
• 别名: 2-hydroxy-5-{[methyl(1-methyl-2-pyridin-2-ylethyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.337047
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4226308
• LogD (pH = 7.4): 0.4238087
• Log P: 0.42731643
• 摩尔折射率: 84.8895 cm^3
• 极化性: 32.606224 Å^3
• 极化表面积: 73.66 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: 2
• Log P: 2.78
• LOG S: -1.89
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6