methyl 3-(5-methylthiophene-2-amido)-6-(morpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 707944
• 分子式: C20H21N3O4S2
• 平均质量: 431.52844
• 单一同位素质量: 431.09734817
• SMILES: c1(c(c2c(s1)nc(CN1CCOCC1)cc2)NC(=O)c1sc(cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccc(s1)C)ccc(n2)CN1CCOCC1
• InChI: InChI=1S/C20H21N3O4S2/c1-12-3-6-15(28-12)18(24)22-16-14-5-4-13(11-23-7-9-27-10-8-23)21-19(14)29-17(16)20(25)26-2/h3-6H,7-11H2,1-2H3,(H,22,24)
• InChIKey: FLDZZEWNDPZXNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(5-methylthiophene-2-amido)-6-(morpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(5-methylthiophene-2-amido)-6-(morpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-{[(5-methyl-2-thienyl)carbonyl]amino}-6-(4-morpholinylmethyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.514604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0995097
• LogD (pH = 7.4): 4.2347317
• Log P: 4.2399716
• 摩尔折射率: 113.5779 cm^3
• 极化性: 43.185226 Å^3
• 极化表面积: 80.76 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: 3.02
• LOG S: -3.5
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5