N-[2-(ethylsulfanyl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 495466
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCCSCC
• Canonical SMILES: CCSCCNC(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C13H17N3OS/c1-3-18-7-6-14-13(17)11-4-5-12-15-10(2)8-16(12)9-11/h4-5,8-9H,3,6-7H2,1-2H3,(H,14,17)
• InChIKey: HDNCPDNTNHXTOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-(ethylsulfanyl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[2-(ethylthio)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.268237
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.35366145
• LogD (pH = 7.4): 0.98956394
• Log P: 1.010635
• 摩尔折射率: 76.4267 cm^3
• 极化性: 28.314915 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: 2
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.74
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 5