methyl 6-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-3-(furan-3-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 844932
• 分子式: C25H23FN4O4S
• 平均质量: 494.5379232
• 单一同位素质量: 494.14240446
• SMILES: c1(c(c2c(s1)nc(CN1CCN(c3c(F)cccc3)CC1)cc2)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccoc1)ccc(n2)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C25H23FN4O4S/c1-33-25(32)22-21(28-23(31)16-8-13-34-15-16)18-7-6-17(27-24(18)35-22)14-29-9-11-30(12-10-29)20-5-3-2-4-19(20)26/h2-8,13,15H,9-12,14H2,1H3,(H,28,31)
• InChIKey: GDANMJRZRVWVQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-3-(furan-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-3-(furan-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-3-(3-furoylamino)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.036002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4085426
• LogD (pH = 7.4): 4.8993163
• Log P: 4.9209175
• 摩尔折射率: 131.8356 cm^3
• 极化性: 49.326393 Å^3
• 极化表面积: 87.91 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: 6
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.13
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6