N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyridin-2-amine

• ChemBase编号: 361249
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(c(nn(c1)C)C)CN(c1ncc(c2nc(no2)COC)cc1)C
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C16H20N6O2/c1-11-13(9-22(3)19-11)8-21(2)15-6-5-12(7-17-15)16-18-14(10-23-4)20-24-16/h5-7,9H,8,10H2,1-4H3
• InChIKey: YGKHLDXSKJXIEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyridin-2-amine
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyridin-2-amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-2-pyridinamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0
• Log P: 0.83
• LOG S: -3.26
• 极化表面积: 82.1 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9093195
• LogD (pH = 7.4): 1.9905732
• Log P: 1.9917172
• 摩尔折射率: 113.5462 cm^3
• 极化性: 33.96183 Å^3
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 6