methyl 6-{[benzyl(methyl)amino]methyl}-3-[2-(2-fluorophenyl)acetamido]thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 635295
• 分子式: C26H24FN3O3S
• 平均质量: 477.5504632
• 单一同位素质量: 477.15224086
• SMILES: c1(c(c2c(s1)nc(CN(Cc1ccccc1)C)cc2)NC(=O)Cc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)Cc1ccccc1F)ccc(n2)CN(Cc1ccccc1)C
• InChI: InChI=1S/C26H24FN3O3S/c1-30(15-17-8-4-3-5-9-17)16-19-12-13-20-23(24(26(32)33-2)34-25(20)28-19)29-22(31)14-18-10-6-7-11-21(18)27/h3-13H,14-16H2,1-2H3,(H,29,31)
• InChIKey: HICUNDFAOXEWDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[benzyl(methyl)amino]methyl}-3-[2-(2-fluorophenyl)acetamido]thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[benzyl(methyl)amino]methyl}-3-[2-(2-fluorophenyl)acetamido]thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[benzyl(methyl)amino]methyl}-3-{[(2-fluorophenyl)acetyl]amino}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.158452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8232214
• LogD (pH = 7.4): 5.43071
• Log P: 5.7470703
• 摩尔折射率: 131.4376 cm^3
• 极化性: 50.15519 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.5
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8