methyl 6-[(4-acetylpiperazin-1-yl)methyl]-3-benzamidothieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 605653
• 分子式: C23H24N4O4S
• 平均质量: 452.52606
• 单一同位素质量: 452.15182627
• SMILES: c1(c(c2c(s1)nc(CN1CCN(C(=O)C)CC1)cc2)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccccc1)ccc(n2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H24N4O4S/c1-15(28)27-12-10-26(11-13-27)14-17-8-9-18-19(20(23(30)31-2)32-22(18)24-17)25-21(29)16-6-4-3-5-7-16/h3-9H,10-14H2,1-2H3,(H,25,29)
• InChIKey: ILAFVKJCIKLBTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(4-acetylpiperazin-1-yl)methyl]-3-benzamidothieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-[(4-acetylpiperazin-1-yl)methyl]-3-benzamidothieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-[(4-acetyl-1-piperazinyl)methyl]-3-(benzoylamino)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.99529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.769171
• LogD (pH = 7.4): 2.9703615
• Log P: 2.973744
• 摩尔折射率: 122.8785 cm^3
• 极化性: 46.911987 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.61
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5