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

• ChemBase编号: 782820
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c(onc1CCOC)c1cnc(NCc2cnccc2)cc1
• Canonical SMILES: COCCc1noc(n1)c1ccc(nc1)NCc1cccnc1
• InChI: InChI=1S/C16H17N5O2/c1-22-8-6-15-20-16(23-21-15)13-4-5-14(19-11-13)18-10-12-3-2-7-17-9-12/h2-5,7,9,11H,6,8,10H2,1H3,(H,18,19)
• InChIKey: NVPKUKDOLKLNMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.350342
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5729728
• LogD (pH = 7.4): 1.7568232
• Log P: 1.7594843
• 摩尔折射率: 98.359 cm^3
• 极化性: 32.63853 Å^3
• 极化表面积: 85.96 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: 6
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.77
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6