6-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 839717
• 分子式: C21H19FN4O2S
• 平均质量: 410.4645632
• 单一同位素质量: 410.12127509
• SMILES: n12c(C(=O)N(CCc3ncccc3)C)csc1nc(c2)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C21H19FN4O2S/c1-25(10-8-15-5-3-4-9-23-15)20(27)18-13-29-21-24-17(12-26(18)21)14-6-7-19(28-2)16(22)11-14/h3-7,9,11-13H,8,10H2,1-2H3
• InChIKey: QVPPWXUUOSSVEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[2-(2-pyridinyl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8090727
• LogD (pH = 7.4): 2.8540316
• Log P: 2.854636
• 摩尔折射率: 120.3384 cm^3
• 极化性: 42.171814 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -5.57
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5