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

• ChemBase编号: 628607
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N(Cc2nccnc2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)COc1ccccc1)Cc1cnccn1
• InChI: InChI=1S/C20H18N6O2/c1-26(13-16-12-21-9-10-22-16)19-8-7-15(11-23-19)20-24-18(25-28-20)14-27-17-5-3-2-4-6-17/h2-12H,13-14H2,1H3
• InChIKey: WFIJHPWLPCQPAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(pyrazin-2-ylmethyl)pyridin-2-amine
• IUPAC传统名: N-methyl-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(pyrazin-2-ylmethyl)pyridin-2-amine
• 别名: N-methyl-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-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): 2.7784083
• LogD (pH = 7.4): 2.8564517
• Log P: 2.857548
• 摩尔折射率: 114.724 cm^3
• 极化性: 39.554527 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: 1.96
• LOG S: -4.08
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 7