methyl 6-(azepan-1-ylmethyl)-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 438594
• 分子式: C22H25N3O3S2
• 平均质量: 443.5822
• 单一同位素质量: 443.13373368
• SMILES: c1(c(c2c(s1)nc(CN1CCCCCC1)cc2)NC(=O)c1sc(cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccc(s1)C)ccc(n2)CN1CCCCCC1
• InChI: InChI=1S/C22H25N3O3S2/c1-14-7-10-17(29-14)20(26)24-18-16-9-8-15(13-25-11-5-3-4-6-12-25)23-21(16)30-19(18)22(27)28-2/h7-10H,3-6,11-13H2,1-2H3,(H,24,26)
• InChIKey: PATYCQHSZNRWMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(azepan-1-ylmethyl)-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-(azepan-1-ylmethyl)-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-(1-azepanylmethyl)-3-{[(5-methyl-2-thienyl)carbonyl]amino}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.522002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.552594
• LogD (pH = 7.4): 5.2603436
• Log P: 5.621653
• 摩尔折射率: 121.2464 cm^3
• 极化性: 46.133385 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.86
• LOG S: -5.08
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5