2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)acetamide

• ChemBase编号: 636130
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: c12n(c(cn1)CC(=O)NCCSCc1c(C)cccc1)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCCSCc1ccccc1C
• InChI: InChI=1S/C20H23N3OS/c1-15-6-3-4-8-17(15)14-25-11-9-21-19(24)12-18-13-22-20-16(2)7-5-10-23(18)20/h3-8,10,13H,9,11-12,14H2,1-2H3,(H,21,24)
• InChIKey: PWZPJQFHUOYPRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)acetamide
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)acetamide
• 别名: N-{2-[(2-methylbenzyl)thio]ethyl}-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.706823
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.379631
• LogD (pH = 7.4): 3.1226342
• Log P: 3.1739395
• 摩尔折射率: 105.7105 cm^3
• 极化性: 39.88899 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.13
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 7