5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-3-ylmethyl)pyridin-2-amine

• ChemBase编号: 624637
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(onc1CC(C)C)c1cnc(NCC2COCCC2)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)NCC1CCCOC1)C
• InChI: InChI=1S/C17H24N4O2/c1-12(2)8-16-20-17(23-21-16)14-5-6-15(19-10-14)18-9-13-4-3-7-22-11-13/h5-6,10,12-13H,3-4,7-9,11H2,1-2H3,(H,18,19)
• InChIKey: AQLYIGZTBTWPDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-3-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-3-ylmethyl)pyridin-2-amine
• 别名: 5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-N-(tetrahydro-2H-pyran-3-ylmethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.999498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9472396
• LogD (pH = 7.4): 3.0693567
• Log P: 3.0711718
• 摩尔折射率: 101.7217 cm^3
• 极化性: 34.260807 Å^3
• 极化表面积: 73.07 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: 2.73
• LOG S: -4.49
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 5