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

• ChemBase编号: 628828
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: n1c(noc1c1cnc(NCc2nc(on2)CC)cc1)C1CC1
• Canonical SMILES: CCc1onc(n1)CNc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C15H16N6O2/c1-2-13-18-12(20-22-13)8-17-11-6-5-10(7-16-11)15-19-14(21-23-15)9-3-4-9/h5-7,9H,2-4,8H2,1H3,(H,16,17)
• InChIKey: NYXVLNDQQQNVCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyridin-2-amine
• 别名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 16.181137
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7936766
• LogD (pH = 7.4): 2.8984542
• Log P: 2.899977
• 摩尔折射率: 95.9567 cm^3
• 极化性: 30.887754 Å^3
• 极化表面积: 102.76 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: 7
• 质子供体: 1
• Log P: 1.06
• LOG S: -4.38
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 5