8-methyl-N-[2-(methylsulfanyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 437050
• 分子式: C12H15N3OS
• 平均质量: 249.332
• 单一同位素质量: 249.09358312
• SMILES: n1c(cn2c1c(ccc2)C)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C12H15N3OS/c1-9-4-3-6-15-8-10(14-11(9)15)12(16)13-5-7-17-2/h3-4,6,8H,5,7H2,1-2H3,(H,13,16)
• InChIKey: XTPSNOVPXXXTJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-[2-(methylsulfanyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 8-methyl-N-[2-(methylsulfanyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 8-methyl-N-[2-(methylthio)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.653503
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.51734
• LogD (pH = 7.4): 1.5254027
• Log P: 1.5255066
• 摩尔折射率: 71.7066 cm^3
• 极化性: 26.480019 Å^3
• 极化表面积: 46.4 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: 2.33
• LOG S: -4.11
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3