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

• ChemBase编号: 388011
• 分子式: C21H22ClN3O3S
• 平均质量: 431.93568
• 单一同位素质量: 431.10704026
• SMILES: c1(c(c2c(s1)nc(CN(C(C)C)C)cc2)NC(=O)c1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cccc(c1)Cl)ccc(n2)CN(C(C)C)C
• InChI: InChI=1S/C21H22ClN3O3S/c1-12(2)25(3)11-15-8-9-16-17(18(21(27)28-4)29-20(16)23-15)24-19(26)13-6-5-7-14(22)10-13/h5-10,12H,11H2,1-4H3,(H,24,26)
• InChIKey: MPAYPGXJPHMNJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.310027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6877704
• LogD (pH = 7.4): 4.460549
• Log P: 5.277158
• 摩尔折射率: 116.5294 cm^3
• 极化性: 44.609257 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.47
• LOG S: -4.8
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5