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

• ChemBase编号: 444119
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(onc1CC(C)C)c1cnc(NC(c2ccncc2)CC)cc1
• Canonical SMILES: CCC(c1ccncc1)Nc1ccc(cn1)c1onc(n1)CC(C)C
• InChI: InChI=1S/C19H23N5O/c1-4-16(14-7-9-20-10-8-14)22-17-6-5-15(12-21-17)19-23-18(24-25-19)11-13(2)3/h5-10,12-13,16H,4,11H2,1-3H3,(H,21,22)
• InChIKey: VKYXWXYRTJADDP-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-[1-(pyridin-4-yl)propyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-[1-(pyridin-4-yl)propyl]pyridin-2-amine
• 别名: 5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-N-[1-(4-pyridinyl)propyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.632078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8633034
• LogD (pH = 7.4): 4.07598
• Log P: 4.0791173
• 摩尔折射率: 109.9255 cm^3
• 极化性: 37.459145 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: 3.27
• LOG S: -4.89
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5