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

• ChemBase编号: 338825
• 分子式: C22H24FN3O3S
• 平均质量: 429.5076632
• 单一同位素质量: 429.15224086
• SMILES: c1(c(c2c(s1)nc(CN(C(C)C)C)cc2)NC(=O)Cc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)Cc1ccccc1F)ccc(n2)CN(C(C)C)C
• InChI: InChI=1S/C22H24FN3O3S/c1-13(2)26(3)12-15-9-10-16-19(20(22(28)29-4)30-21(16)24-15)25-18(27)11-14-7-5-6-8-17(14)23/h5-10,13H,11-12H2,1-4H3,(H,25,27)
• InChIKey: SRRZQLDNRHUCEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.158793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2062864
• LogD (pH = 7.4): 3.979533
• Log P: 4.7959805
• 摩尔折射率: 115.9924 cm^3
• 极化性: 44.26743 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.6
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6