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

• ChemBase编号: 537420
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c(noc1c1cnc(N(Cc2cn(nc2)C)C)cc1)c1c(C)cccc1
• Canonical SMILES: Cn1ncc(c1)CN(c1ccc(cn1)c1onc(n1)c1ccccc1C)C
• InChI: InChI=1S/C20H20N6O/c1-14-6-4-5-7-17(14)19-23-20(27-24-19)16-8-9-18(21-11-16)25(2)12-15-10-22-26(3)13-15/h4-11,13H,12H2,1-3H3
• InChIKey: DRSOKLACLPWCAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-methyl-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-methylpyrazol-4-yl)methyl]pyridin-2-amine
• 别名: N-methyl-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2820187
• LogD (pH = 7.4): 4.362571
• Log P: 4.3637056
• 摩尔折射率: 138.3292 cm^3
• 极化性: 39.84319 Å^3
• 极化表面积: 72.87 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: 3.13
• LOG S: -5.2
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5