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

• ChemBase编号: 490209
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(NCc2ccncc2)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)NCc1ccncc1
• InChI: InChI=1S/C20H17N5O2/c1-26-17-5-2-15(3-6-17)19-24-20(27-25-19)16-4-7-18(23-13-16)22-12-14-8-10-21-11-9-14/h2-11,13H,12H2,1H3,(H,22,23)
• InChIKey: YVJZUFLVXGBBDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.43063
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2220068
• LogD (pH = 7.4): 3.442265
• Log P: 3.4455292
• 摩尔折射率: 124.4561 cm^3
• 极化性: 39.284206 Å^3
• 极化表面积: 85.96 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: 6
• 质子供体: 1
• Log P: 2.84
• LOG S: -5.03
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 5