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

• ChemBase编号: 438429
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: n1c(noc1c1cnc(NCc2ncccc2)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)c1ccc(nc1)NCc1ccccn1
• InChI: InChI=1S/C20H17N5O/c1-14-6-2-3-8-17(14)19-24-20(26-25-19)15-9-10-18(22-12-15)23-13-16-7-4-5-11-21-16/h2-12H,13H2,1H3,(H,22,23)
• InChIKey: NAXKQKFFUOIMNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.324991
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1876636
• LogD (pH = 7.4): 4.2989125
• Log P: 4.300531
• 摩尔折射率: 122.5119 cm^3
• 极化性: 38.54484 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.58
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5