2-[methyl({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl})amino]ethan-1-ol

• ChemBase编号: 830701
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: n1c(onc1CC(C)C)c1cnc(N(CCO)C)cc1
• Canonical SMILES: OCCN(c1ccc(cn1)c1onc(n1)CC(C)C)C
• InChI: InChI=1S/C14H20N4O2/c1-10(2)8-12-16-14(20-17-12)11-4-5-13(15-9-11)18(3)6-7-19/h4-5,9-10,19H,6-8H2,1-3H3
• InChIKey: BNELFBUYJGPBDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl})amino]ethan-1-ol
• IUPAC传统名: 2-[methyl({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl})amino]ethanol
• 别名: 2-[[5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl](methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.577179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.550571
• LogD (pH = 7.4): 2.6359754
• Log P: 2.6371863
• 摩尔折射率: 89.0541 cm^3
• 极化性: 29.397501 Å^3
• 极化表面积: 75.28 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: 1.94
• LOG S: -3.43
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5