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

• ChemBase编号: 463605
• 分子式: C23H30N4O4S
• 平均质量: 458.5737
• 单一同位素质量: 458.19877646
• 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/C23H30N4O4S/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/h8-9,16H,3-7,10-14H2,1-2H3,(H,25,29)
• InChIKey: IMGQXQWVLJKZCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.18977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.027203
• LogD (pH = 7.4): 3.229701
• Log P: 3.2330718
• 摩尔折射率: 123.4102 cm^3
• 极化性: 47.674458 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: 2.95
• LOG S: -2.86
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5