7-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 633329
• 分子式: C14H17N5O2S2
• 平均质量: 351.44708
• 单一同位素质量: 351.08236681
• SMILES: c1(n2c(nc1)CN(C(=O)Cc1nc(sc1)SCC)CC2)C(=O)N
• Canonical SMILES: CCSc1scc(n1)CC(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C14H17N5O2S2/c1-2-22-14-17-9(8-23-14)5-12(20)18-3-4-19-10(13(15)21)6-16-11(19)7-18/h6,8H,2-5,7H2,1H3,(H2,15,21)
• InChIKey: GWAQWDBUWKHFBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-{[2-(ethylthio)-1,3-thiazol-4-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33495158
• LogD (pH = 7.4): 0.3631324
• Log P: 0.36350596
• 摩尔折射率: 89.6256 cm^3
• 极化性: 33.907463 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.03
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5