N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 385877
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c12nc(cn1CCS2)CNC(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H17N5OS/c1-10-11(2)20-15-7-12(3-4-14(15)19-10)16(23)18-8-13-9-22-5-6-24-17(22)21-13/h3-4,7,9H,5-6,8H2,1-2H3,(H,18,23)
• InChIKey: MYMJKPQBXPPLDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2,3-dimethylquinoxaline-6-carboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.3864278
• LogD (pH = 7.4): 1.427985
• Log P: 1.4285429
• 摩尔折射率: 93.0168 cm^3
• 极化性: 36.60014 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.614785
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 1.07
• LOG S: -2.59
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4