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

• ChemBase编号: 832125
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1c(onc1CC(C)C)c1cnc(NC2CCSC2)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)NC1CSCC1)C
• InChI: InChI=1S/C15H20N4OS/c1-10(2)7-14-18-15(20-19-14)11-3-4-13(16-8-11)17-12-5-6-21-9-12/h3-4,8,10,12H,5-7,9H2,1-2H3,(H,16,17)
• InChIKey: HZCAMHWGFMGWHA-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-(thiolan-3-yl)pyridin-2-amine
• IUPAC传统名: 5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-(thiolan-3-yl)pyridin-2-amine
• 别名: 5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-N-(tetrahydro-3-thienyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.724081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1599047
• LogD (pH = 7.4): 3.2729383
• Log P: 3.2745986
• 摩尔折射率: 98.2687 cm^3
• 极化性: 32.94379 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.98
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4