N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 555493
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NC(c1nc(no1)c1cnccc1)C
• Canonical SMILES: CC(c1onc(n1)c1cccnc1)NC(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C16H17N7O2/c1-10(16-21-14(22-25-16)11-3-2-4-17-7-11)19-15(24)12-9-23-6-5-18-8-13(23)20-12/h2-4,7,9-10,18H,5-6,8H2,1H3,(H,19,24)
• InChIKey: NBSIDAIURJPTMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-{1-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.956004
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7882134
• LogD (pH = 7.4): 0.267763
• Log P: 0.32884994
• 摩尔折射率: 100.4224 cm^3
• 极化性: 34.044716 Å^3
• 极化表面积: 110.76 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: 2
• Log P: 0.07
• LOG S: -3.04
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 4