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

• ChemBase编号: 517891
• 分子式: C21H23N3O3S2
• 平均质量: 429.55562
• 单一同位素质量: 429.11808361
• SMILES: c1(c(c2c(s1)nc(CN1CCCCCC1)cc2)NC(=O)c1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cscc1)ccc(n2)CN1CCCCCC1
• InChI: InChI=1S/C21H23N3O3S2/c1-27-21(26)18-17(23-19(25)14-8-11-28-13-14)16-7-6-15(22-20(16)29-18)12-24-9-4-2-3-5-10-24/h6-8,11,13H,2-5,9-10,12H2,1H3,(H,23,25)
• InChIKey: ZHJCTCKAFCUMFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(azepan-1-ylmethyl)-3-(thiophene-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-(azepan-1-ylmethyl)-3-(thiophene-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-(1-azepanylmethyl)-3-[(3-thienylcarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.6784525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.772904
• LogD (pH = 7.4): 4.4820366
• Log P: 4.8736296
• 摩尔折射率: 116.406 cm^3
• 极化性: 44.371567 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.36
• LOG S: -4.49
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5