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

• ChemBase编号: 589387
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: n1c(onc1CC(C)C)c1cnc(NCCc2ncsc2)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)NCCc1ncsc1)C
• InChI: InChI=1S/C16H19N5OS/c1-11(2)7-15-20-16(22-21-15)12-3-4-14(18-8-12)17-6-5-13-9-23-10-19-13/h3-4,8-11H,5-7H2,1-2H3,(H,17,18)
• InChIKey: YJPPSSCAYGFUPU-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-[2-(1,3-thiazol-4-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]pyridin-2-amine
• 别名: 5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.959343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.189049
• LogD (pH = 7.4): 3.3115644
• Log P: 3.313384
• 摩尔折射率: 102.5252 cm^3
• 极化性: 34.230293 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.1
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6