N-[2-(ethylsulfanyl)ethyl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 750239
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: n1c(cn2c1c(ccc2)C)C(=O)NCCSCC
• Canonical SMILES: CCSCCNC(=O)c1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C13H17N3OS/c1-3-18-8-6-14-13(17)11-9-16-7-4-5-10(2)12(16)15-11/h4-5,7,9H,3,6,8H2,1-2H3,(H,14,17)
• InChIKey: NBSLXEBYNQQSNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)ethyl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(ethylsulfanyl)ethyl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[2-(ethylthio)ethyl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6535015
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.77037
• LogD (pH = 7.4): 1.7784327
• Log P: 1.7785367
• 摩尔折射率: 76.5044 cm^3
• 极化性: 28.320024 Å^3
• 极化表面积: 46.4 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: 2.86
• LOG S: -4.51
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4