methyl 3-(2-methoxy-2-phenylacetamido)-6-{[methyl(2-methylpropyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 383126
• 分子式: C24H29N3O4S
• 平均质量: 455.56976
• 单一同位素质量: 455.18787742
• SMILES: c1(c(c2c(s1)nc(CN(CC(C)C)C)cc2)NC(=O)C(c1ccccc1)OC)C(=O)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1c(sc2c1ccc(n2)CN(CC(C)C)C)C(=O)OC
• InChI: InChI=1S/C24H29N3O4S/c1-15(2)13-27(3)14-17-11-12-18-19(21(24(29)31-5)32-23(18)25-17)26-22(28)20(30-4)16-9-7-6-8-10-16/h6-12,15,20H,13-14H2,1-5H3,(H,26,28)
• InChIKey: ZZHUDBFKKHGNDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxy-2-phenylacetamido)-6-{[methyl(2-methylpropyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methoxy-2-phenylacetamido)-6-{[methyl(2-methylpropyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[isobutyl(methyl)amino]methyl}-3-{[methoxy(phenyl)acetyl]amino}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.510435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2463293
• LogD (pH = 7.4): 4.009177
• Log P: 5.0521665
• 摩尔折射率: 126.4422 cm^3
• 极化性: 48.962868 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.23
• LOG S: -3.98
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7