N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazine-2-carboxamide

• ChemBase编号: 412859
• 分子式: C14H12N6O2
• 平均质量: 296.28408
• 单一同位素质量: 296.10217365
• SMILES: n1c(noc1CN(C(=O)c1nccnc1)C)c1ccncc1
• Canonical SMILES: CN(C(=O)c1cnccn1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C14H12N6O2/c1-20(14(21)11-8-16-6-7-17-11)9-12-18-13(19-22-12)10-2-4-15-5-3-10/h2-8H,9H2,1H3
• InChIKey: VUSIHHZYNKRTRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazine-2-carboxamide
• 别名: N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.02468834
• LogD (pH = 7.4): -0.024145985
• Log P: -0.024139063
• 摩尔折射率: 88.0539 cm^3
• 极化性: 29.199308 Å^3
• 极化表面积: 97.9 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: -0.19
• LOG S: -2.51
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4