N-[(4,6-dimethylpyridin-3-yl)methyl]-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 486827
• 分子式: C20H17FN4OS
• 平均质量: 380.4385832
• 单一同位素质量: 380.1107104
• SMILES: n12c(nc(c2)c2cc(F)ccc2)scc1C(=O)NCc1c(cc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(c1)C)CNC(=O)c1csc2n1cc(n2)c1cccc(c1)F
• InChI: InChI=1S/C20H17FN4OS/c1-12-6-13(2)22-8-15(12)9-23-19(26)18-11-27-20-24-17(10-25(18)20)14-4-3-5-16(21)7-14/h3-8,10-11H,9H2,1-2H3,(H,23,26)
• InChIKey: CFCKGSZZSCTQSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-3-yl)methyl]-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-3-yl)methyl]-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[(4,6-dimethylpyridin-3-yl)methyl]-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.948103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3188963
• LogD (pH = 7.4): 3.0810041
• Log P: 3.114938
• 摩尔折射率: 114.434 cm^3
• 极化性: 39.48722 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -4.33
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4