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

• ChemBase编号: 610187
• 分子式: C14H16N6OS
• 平均质量: 316.38144
• 单一同位素质量: 316.11063016
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NC(c1nc2n(c1)ccs2)C
• Canonical SMILES: CC(c1cn2c(n1)scc2)NC(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C14H16N6OS/c1-9(10-7-20-4-5-22-14(20)18-10)16-13(21)11-8-19-3-2-15-6-12(19)17-11/h4-5,7-9,15H,2-3,6H2,1H3,(H,16,21)
• InChIKey: ZLCMTNYNJVRTJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.216206
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9258935
• LogD (pH = 7.4): 0.1321948
• Log P: 0.19332306
• 摩尔折射率: 94.1573 cm^3
• 极化性: 31.209682 Å^3
• 极化表面积: 76.25 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: 2
• Log P: 1.09
• LOG S: -2.44
• 极化表面积: 76.25 Å^2
• 可自由旋转的化学键: 3