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

• ChemBase编号: 509854
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(N(Cc2ncncc2)C)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)N(Cc1ccncn1)C
• InChI: InChI=1S/C20H18N6O2/c1-26(12-16-9-10-21-13-23-16)18-8-5-15(11-22-18)20-24-19(25-28-20)14-3-6-17(27-2)7-4-14/h3-11,13H,12H2,1-2H3
• InChIKey: MVKKYKRABDAJRP-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-methyl-N-(pyrimidin-4-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(4-pyrimidinylmethyl)-2-pyridinamine

理论计算性质

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.08
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.3913145
• LogD (pH = 7.4): 3.4693744
• Log P: 3.470471
• 摩尔折射率: 126.9899 cm^3
• 极化性: 40.234993 Å^3
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 7