N-[(5-methylpyrazin-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 711278
• 分子式: C12H11N5OS
• 平均质量: 273.31364
• 单一同位素质量: 273.068431
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C12H11N5OS/c1-8-4-14-9(5-13-8)6-15-11(18)10-7-17-2-3-19-12(17)16-10/h2-5,7H,6H2,1H3,(H,15,18)
• InChIKey: NGYGENAYKPVAHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.055904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24465957
• LogD (pH = 7.4): -0.24461293
• Log P: -0.24461225
• 摩尔折射率: 81.4836 cm^3
• 极化性: 26.29821 Å^3
• 极化表面积: 72.18 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: 1.38
• LOG S: -2.37
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3