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

• ChemBase编号: 775125
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(NCc2ncncc2)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)NCc1ccncn1
• InChI: InChI=1S/C19H16N6O2/c1-26-16-5-2-13(3-6-16)18-24-19(27-25-18)14-4-7-17(21-10-14)22-11-15-8-9-20-12-23-15/h2-10,12H,11H2,1H3,(H,21,22)
• InChIKey: VNXKJZOTXAPTPD-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-(pyrimidin-4-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyrimidin-4-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-pyrimidinylmethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.31791
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.715214
• LogD (pH = 7.4): 2.8231053
• Log P: 2.8246796
• 摩尔折射率: 122.7551 cm^3
• 极化性: 38.39468 Å^3
• 极化表面积: 98.85 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: 1.88
• LOG S: -4.57
• 极化表面积: 98.85 Å^2
• 可自由旋转的化学键: 5