methyl 3-(1-phenylcyclopropaneamido)-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 630435
• 分子式: C24H25N3O3S2
• 平均质量: 467.6036
• 单一同位素质量: 467.13373368
• SMILES: c1(c(c2c(s1)nc(CN1CCSCC1)cc2)NC(=O)C1(CC1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1(CC1)c1ccccc1)ccc(n2)CN1CCSCC1
• InChI: InChI=1S/C24H25N3O3S2/c1-30-22(28)20-19(26-23(29)24(9-10-24)16-5-3-2-4-6-16)18-8-7-17(25-21(18)32-20)15-27-11-13-31-14-12-27/h2-8H,9-15H2,1H3,(H,26,29)
• InChIKey: NAZUFSHSMZJLHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1-phenylcyclopropaneamido)-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(1-phenylcyclopropaneamido)-6-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-{[(1-phenylcyclopropyl)carbonyl]amino}-6-(4-thiomorpholinylmethyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.009766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9896765
• LogD (pH = 7.4): 4.840974
• Log P: 4.876329
• 摩尔折射率: 129.242 cm^3
• 极化性: 49.87808 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: 3.95
• LOG S: -5.18
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6