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

• ChemBase编号: 421794
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCCc1nc(no1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CCNC(=O)c1nc2n(c1)CCNC2)C
• InChI: InChI=1S/C14H20N6O2/c1-9(2)13-18-12(22-19-13)3-4-16-14(21)10-8-20-6-5-15-7-11(20)17-10/h8-9,15H,3-7H2,1-2H3,(H,16,21)
• InChIKey: JPJPJVKWMLHIHU-UHFFFAOYSA-N

名称和登记号

名称

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

• 里宾斯基五规则: true
• Acid pKa: 14.312925
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.54068524
• LogD (pH = 7.4): 0.51009566
• Log P: 0.57119346
• 摩尔折射率: 81.1995 cm^3
• 极化性: 30.13875 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.16
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 5