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

• ChemBase编号: 563035
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(N(Cc2cn(nc2)C)C)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H20N6O2/c1-25(12-14-10-22-26(2)13-14)18-9-6-16(11-21-18)20-23-19(24-28-20)15-4-7-17(27-3)8-5-15/h4-11,13H,12H2,1-3H3
• InChIKey: YDCLEYBGIJEWFV-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-methyl-1H-pyrazol-4-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyridin-2-amine
• 别名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5861244
• LogD (pH = 7.4): 3.6666796
• Log P: 3.6678145
• 摩尔折射率: 139.7512 cm^3
• 极化性: 40.592934 Å^3
• 极化表面积: 82.1 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: 0
• Log P: 2.98
• LOG S: -4.76
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 5