7-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 864600
• 分子式: C12H14N6O3
• 平均质量: 290.27796
• 单一同位素质量: 290.11273834
• SMILES: c1(n2c(nc1)CN(C(=O)Cc1nonc1C)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)Cc1nonc1C
• InChI: InChI=1S/C12H14N6O3/c1-7-8(16-21-15-7)4-11(19)17-2-3-18-9(12(13)20)5-14-10(18)6-17/h5H,2-4,6H2,1H3,(H2,13,20)
• InChIKey: UIUFVEPOMIQUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1691058
• LogD (pH = 7.4): -2.1409419
• Log P: -2.1405685
• 摩尔折射率: 72.3493 cm^3
• 极化性: 26.353905 Å^3
• 极化表面积: 120.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.37
• 极化表面积: 120.14 Å^2
• 可自由旋转的化学键: 3