methyl 3-(2-cyclopentylacetamido)-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 587376
• 分子式: C21H27N3O3S2
• 平均质量: 433.58738
• 单一同位素质量: 433.14938374
• SMILES: c1(c(c2c(s1)nc(CN1CCSCC1)cc2)NC(=O)CC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)CC1CCCC1)ccc(n2)CN1CCSCC1
• InChI: InChI=1S/C21H27N3O3S2/c1-27-21(26)19-18(23-17(25)12-14-4-2-3-5-14)16-7-6-15(22-20(16)29-19)13-24-8-10-28-11-9-24/h6-7,14H,2-5,8-13H2,1H3,(H,23,25)
• InChIKey: VFLCVQMEHUNUDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-cyclopentylacetamido)-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-cyclopentylacetamido)-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclopentylacetyl)amino]-6-(4-thiomorpholinylmethyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.262121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.376459
• LogD (pH = 7.4): 4.2288365
• Log P: 4.2642493
• 摩尔折射率: 118.4231 cm^3
• 极化性: 45.821636 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.16
• LOG S: -4.47
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6