3-fluoro-6-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 745567
• 分子式: C15H15FN4OS2
• 平均质量: 350.4342032
• 单一同位素质量: 350.06713134
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1nc2n(c1F)cc(cc2)C
• InChI: InChI=1S/C15H15FN4OS2/c1-9-3-4-11-19-13(14(16)20(11)6-9)15(21)17-5-10-7-23-12(18-10)8-22-2/h3-4,6-7H,5,8H2,1-2H3,(H,17,21)
• InChIKey: PTWPFKWTQHJQRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-6-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-6-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-6-methyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.380745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9657824
• LogD (pH = 7.4): 1.965938
• Log P: 1.9659808
• 摩尔折射率: 90.9713 cm^3
• 极化性: 33.603912 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.77
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5