7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 565278
• 分子式: C13H12N6O2S
• 平均质量: 316.33838
• 单一同位素质量: 316.07424465
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2n(c(cn2)C(=O)N)CC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C13H12N6O2S/c14-11(20)9-5-15-10-7-17(1-2-19(9)10)12(21)8-6-18-3-4-22-13(18)16-8/h3-6H,1-2,7H2,(H2,14,20)
• InChIKey: PVBVMDUGQJDYLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-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): -1.0494957
• LogD (pH = 7.4): -1.021318
• Log P: -1.0209445
• 摩尔折射率: 90.7902 cm^3
• 极化性: 29.037683 Å^3
• 极化表面积: 98.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.31
• 极化表面积: 98.52 Å^2
• 可自由旋转的化学键: 2