7-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 790069
• 分子式: C15H13N5O2S2
• 平均质量: 359.42602
• 单一同位素质量: 359.05106668
• SMILES: c1(n2c(nc1)CN(C(=O)c1nc(sc1)c1sccc1)CC2)C(=O)N
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C15H13N5O2S2/c16-13(21)10-6-17-12-7-19(3-4-20(10)12)15(22)9-8-24-14(18-9)11-2-1-5-23-11/h1-2,5-6,8H,3-4,7H2,(H2,16,21)
• InChIKey: NOXJPDOQOLLTTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.591242
• LogD (pH = 7.4): 0.6193886
• Log P: 0.6197617
• 摩尔折射率: 100.5357 cm^3
• 极化性: 34.071167 Å^3
• 极化表面积: 94.11 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.64
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 3