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

• ChemBase编号: 820545
• 分子式: C15H14N6O2
• 平均质量: 310.31066
• 单一同位素质量: 310.11782372
• SMILES: n1c(noc1CN(C(=O)c1ncc(nc1)C)C)c1ncccc1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C15H14N6O2/c1-10-7-18-12(8-17-10)15(22)21(2)9-13-19-14(20-23-13)11-5-3-4-6-16-11/h3-8H,9H2,1-2H3
• InChIKey: NFLRWNWEZZMHLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazine-2-carboxamide
• 别名: N,5-dimethyl-N-{[3-(2-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): 0.5637004
• LogD (pH = 7.4): 0.56370187
• Log P: 0.56370187
• 摩尔折射率: 92.2734 cm^3
• 极化性: 30.96675 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: 0.05
• LOG S: -2.82
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4