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

• ChemBase编号: 622551
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(N(C2CN(CC2)C)C)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)N(C1CCN(C1)C)C
• InChI: InChI=1S/C20H23N5O2/c1-24-11-10-16(13-24)25(2)18-9-6-15(12-21-18)20-22-19(23-27-20)14-4-7-17(26-3)8-5-14/h4-9,12,16H,10-11,13H2,1-3H3
• InChIKey: YNMXLXBIDOKTCW-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-(1-methylpyrrolidin-3-yl)pyridin-2-amine
• IUPAC传统名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)pyridin-2-amine
• 别名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(1-methyl-3-pyrrolidinyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.62812704
• LogD (pH = 7.4): 2.410264
• Log P: 3.5603545
• 摩尔折射率: 126.8209 cm^3
• 极化性: 40.598164 Å^3
• 极化表面积: 67.52 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: 6
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.28
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 4