methyl 6-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 673653
• 分子式: C22H26N4O4S2
• 平均质量: 474.59624
• 单一同位素质量: 474.13954733
• SMILES: c1(c(c2c(s1)nc(CN1CCN(CC1)CCO)cc2)NC(=O)c1sc(cc1)C)C(=O)OC
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(n1)sc(c2NC(=O)c1ccc(s1)C)C(=O)OC
• InChI: InChI=1S/C22H26N4O4S2/c1-14-3-6-17(31-14)20(28)24-18-16-5-4-15(23-21(16)32-19(18)22(29)30-2)13-26-9-7-25(8-10-26)11-12-27/h3-6,27H,7-13H2,1-2H3,(H,24,28)
• InChIKey: IWAZYMWWWCFAIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-3-{[(5-methyl-2-thienyl)carbonyl]amino}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.4330466
• LogD (pH = 7.4): 3.135634
• Log P: 3.485026
• 摩尔折射率: 126.8458 cm^3
• 极化性: 48.31029 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 9.52122
• 质子受体: 6

Provided by Chembridge

• 质子供体: 2
• Log P: 2.93
• LOG S: -3.35
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7