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

• ChemBase编号: 718111
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1c(noc1c1cnc(N(Cc2nccnc2)C)cc1)c1c(C)cccc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)c1ccccc1C)Cc1cnccn1
• InChI: InChI=1S/C20H18N6O/c1-14-5-3-4-6-17(14)19-24-20(27-25-19)15-7-8-18(23-11-15)26(2)13-16-12-21-9-10-22-16/h3-12H,13H2,1-2H3
• InChIKey: ZCHNTQKTXSTERJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6335135
• LogD (pH = 7.4): 3.7114604
• Log P: 3.7125552
• 摩尔折射率: 124.5898 cm^3
• 极化性: 39.48234 Å^3
• 极化表面积: 80.83 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: 2.56
• LOG S: -4.51
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 5