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

• ChemBase编号: 576430
• 分子式: C16H18N4OS2
• 平均质量: 346.47032
• 单一同位素质量: 346.09220322
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H18N4OS2/c1-11-3-4-14-19-13(8-20(14)7-11)16(21)17-6-5-12-9-23-15(18-12)10-22-2/h3-4,7-9H,5-6,10H2,1-2H3,(H,17,21)
• InChIKey: FMFHJERSGDICIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.672462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1623504
• LogD (pH = 7.4): 2.1714106
• Log P: 2.1715274
• 摩尔折射率: 95.4998 cm^3
• 极化性: 35.708332 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.78
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 6