methyl 3-(2-fluorobenzamido)-6-{[methyl(2-phenylethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 349678
• 分子式: C26H24FN3O3S
• 平均质量: 477.5504632
• 单一同位素质量: 477.15224086
• SMILES: c1(c(c2c(s1)nc(CN(CCc1ccccc1)C)cc2)NC(=O)c1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccccc1F)ccc(n2)CN(CCc1ccccc1)C
• InChI: InChI=1S/C26H24FN3O3S/c1-30(15-14-17-8-4-3-5-9-17)16-18-12-13-20-22(23(26(32)33-2)34-25(20)28-18)29-24(31)19-10-6-7-11-21(19)27/h3-13H,14-16H2,1-2H3,(H,29,31)
• InChIKey: ILPSPPSFYRPIME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-fluorobenzamido)-6-{[methyl(2-phenylethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-fluorobenzamido)-6-{[methyl(2-phenylethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(2-fluorobenzoyl)amino]-6-{[methyl(2-phenylethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.503605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4558406
• LogD (pH = 7.4): 5.225951
• Log P: 5.8801394
• 摩尔折射率: 132.1412 cm^3
• 极化性: 50.06138 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: 4.75
• LOG S: -5.91
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8