methyl 6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-3-[2-(2-methylphenyl)acetamido]thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 856010
• 分子式: C24H25N5O4S
• 平均质量: 479.5514
• 单一同位素质量: 479.16272531
• SMILES: c1(c(c2c(s1)nc(CN(Cc1nonc1C)C)cc2)NC(=O)Cc1c(C)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)Cc1ccccc1C)ccc(n2)CN(Cc1nonc1C)C
• InChI: InChI=1S/C24H25N5O4S/c1-14-7-5-6-8-16(14)11-20(30)26-21-18-10-9-17(25-23(18)34-22(21)24(31)32-4)12-29(3)13-19-15(2)27-33-28-19/h5-10H,11-13H2,1-4H3,(H,26,30)
• InChIKey: FPHREVWLDNZLPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-3-[2-(2-methylphenyl)acetamido]thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-3-[2-(2-methylphenyl)acetamido]thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-3-{[(2-methylphenyl)acetyl]amino}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.160423
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6742043
• LogD (pH = 7.4): 3.9152744
• Log P: 3.9194772
• 摩尔折射率: 130.7023 cm^3
• 极化性: 49.1766 Å^3
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.05
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 8