2-{[methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 649903
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: n1c(onc1CC(C)C)CN(Cc1c(C(=O)O)cccn1)C
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)Cc1onc(n1)CC(C)C
• InChI: InChI=1S/C15H20N4O3/c1-10(2)7-13-17-14(22-18-13)9-19(3)8-12-11(15(20)21)5-4-6-16-12/h4-6,10H,7-9H2,1-3H3,(H,20,21)
• InChIKey: NPVVDVFFHDKFPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 4.908236
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10734848
• LogD (pH = 7.4): -1.3397489
• Log P: 0.60660666
• 摩尔折射率: 82.1344 cm^3
• 极化性: 30.84326 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.43
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 7