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

• ChemBase编号: 759090
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N(Cc2nccnc2)C)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N(Cc1cnccn1)C
• InChI: InChI=1S/C21H20N6O2/c1-27(14-17-13-22-9-10-23-17)20-8-5-16(12-24-20)21-25-19(26-29-21)11-15-3-6-18(28-2)7-4-15/h3-10,12-13H,11,14H2,1-2H3
• InChIKey: HYEJOTIAEUCFQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.8999746
• LogD (pH = 7.4): 2.9783406
• Log P: 2.979442
• 摩尔折射率: 119.947 cm^3
• 极化性: 41.31205 Å^3
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.25
• LOG S: -4.27
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 6