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

• ChemBase编号: 360972
• 分子式: C18H23N3O3S2
• 平均质量: 393.52352
• 单一同位素质量: 393.11808361
• SMILES: c1(c(c2c(s1)nc(CN1CCSCC1)cc2)NC(=O)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C(C)C)ccc(n2)CN1CCSCC1
• InChI: InChI=1S/C18H23N3O3S2/c1-11(2)16(22)20-14-13-5-4-12(10-21-6-8-25-9-7-21)19-17(13)26-15(14)18(23)24-3/h4-5,11H,6-10H2,1-3H3,(H,20,22)
• InChIKey: RSPNZYMQGQQTSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.202122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7627227
• LogD (pH = 7.4): 3.6148403
• Log P: 3.6502366
• 摩尔折射率: 106.4482 cm^3
• 极化性: 41.032284 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: 2.91
• LOG S: -3.43
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4