methyl 3-benzamido-6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 374188
• 分子式: C23H25N3O3S
• 平均质量: 423.5279
• 单一同位素质量: 423.16166268
• SMILES: c1(c(c2c(s1)nc(CN(CC(=C)C)CC)cc2)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: CCN(Cc1ccc2c(n1)sc(c2NC(=O)c1ccccc1)C(=O)OC)CC(=C)C
• InChI: InChI=1S/C23H25N3O3S/c1-5-26(13-15(2)3)14-17-11-12-18-19(20(23(28)29-4)30-22(18)24-17)25-21(27)16-9-7-6-8-10-16/h6-12H,2,5,13-14H2,1,3-4H3,(H,25,27)
• InChIKey: ITKZSQTXXVWBPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-6-{[ethyl(2-methyl-2-propen-1-yl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.995573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9670522
• LogD (pH = 7.4): 4.694646
• Log P: 5.231149
• 摩尔折射率: 120.7505 cm^3
• 极化性: 46.16346 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.61
• LOG S: -4.57
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7