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

• ChemBase编号: 638789
• 分子式: C22H25N3O4S
• 平均质量: 427.5166
• 单一同位素质量: 427.1565773
• SMILES: c1(c(c2c(s1)nc(CN(C(C)C)C)cc2)NC(=O)COc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)COc1ccccc1)ccc(n2)CN(C(C)C)C
• InChI: InChI=1S/C22H25N3O4S/c1-14(2)25(3)12-15-10-11-17-19(20(22(27)28-4)30-21(17)23-15)24-18(26)13-29-16-8-6-5-7-9-16/h5-11,14H,12-13H2,1-4H3,(H,24,26)
• InChIKey: RFXIWQAFRQKKLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.652149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7462611
• LogD (pH = 7.4): 3.5193486
• Log P: 4.335842
• 摩尔折射率: 117.0162 cm^3
• 极化性: 45.275845 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.02
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7