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

• ChemBase编号: 316713
• 分子式: C23H26FN3O3S
• 平均质量: 443.5342432
• 单一同位素质量: 443.16789093
• SMILES: c1(c(c2c(s1)nc(CN(CC(C)C)C)cc2)NC(=O)Cc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)Cc1ccccc1F)ccc(n2)CN(CC(C)C)C
• InChI: InChI=1S/C23H26FN3O3S/c1-14(2)12-27(3)13-16-9-10-17-20(21(23(29)30-4)31-22(17)25-16)26-19(28)11-15-7-5-6-8-18(15)24/h5-10,14H,11-13H2,1-4H3,(H,26,28)
• InChIKey: GNBSPHZTMCKPQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.159135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4609118
• LogD (pH = 7.4): 4.2239814
• Log P: 5.2669005
• 摩尔折射率: 120.5692 cm^3
• 极化性: 46.10336 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: 4.56
• LOG S: -5.08
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7