2-(5-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine

• ChemBase编号: 440797
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(nc(on1)CN1CCN(c2cc(nc(c2)C)C)CC1)c1nccnc1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C18H21N7O/c1-13-9-15(10-14(2)21-13)25-7-5-24(6-8-25)12-17-22-18(23-26-17)16-11-19-3-4-20-16/h3-4,9-11H,5-8,12H2,1-2H3
• InChIKey: GCFIEBNBJNXFHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• IUPAC传统名: 2-(5-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• 别名: 2-(5-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.662784
• LogD (pH = 7.4): -0.5357755
• Log P: 1.1582162
• 摩尔折射率: 108.8438 cm^3
• 极化性: 37.315475 Å^3
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.25
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 4