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

• ChemBase编号: 701178
• 分子式: C25H22ClN3O3S
• 平均质量: 479.97848
• 单一同位素质量: 479.10704026
• SMILES: c1(c(c2c(s1)nc(CN(Cc1ccccc1)C)cc2)NC(=O)c1c(Cl)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccccc1Cl)ccc(n2)CN(Cc1ccccc1)C
• InChI: InChI=1S/C25H22ClN3O3S/c1-29(14-16-8-4-3-5-9-16)15-17-12-13-19-21(22(25(31)32-2)33-24(19)27-17)28-23(30)18-10-6-7-11-20(18)26/h3-13H,14-15H2,1-2H3,(H,28,30)
• InChIKey: YBAPVIMDUHWYHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.060765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3046784
• LogD (pH = 7.4): 5.911187
• Log P: 6.228248
• 摩尔折射率: 131.9746 cm^3
• 极化性: 50.518047 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.52
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7