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

• ChemBase编号: 609161
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c12nc(cn1CCS2)CNC(=O)c1c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C18H18N4OS/c1-11-3-4-16-13(7-11)8-15(12(2)20-16)17(23)19-9-14-10-22-5-6-24-18(22)21-14/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,19,23)
• InChIKey: GFSGNHLJCVFDDI-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}-2,6-dimethylquinoline-3-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2,6-dimethylquinoline-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2,6-dimethylquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.584719
• LogD (pH = 7.4): 2.6416583
• Log P: 2.6424162
• 摩尔折射率: 95.9954 cm^3
• 极化性: 37.49131 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.48426

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.88
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3