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

• ChemBase编号: 723113
• 分子式: C25H25N3O4S2
• 平均质量: 495.6137
• 单一同位素质量: 495.1286483
• SMILES: c1(c(c2c(s1)nc(CN(C(c1sccc1)C)C)cc2)NC(=O)COc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)COc1ccccc1)ccc(n2)CN(C(c1cccs1)C)C
• InChI: InChI=1S/C25H25N3O4S2/c1-16(20-10-7-13-33-20)28(2)14-17-11-12-19-22(23(25(30)31-3)34-24(19)26-17)27-21(29)15-32-18-8-5-4-6-9-18/h4-13,16H,14-15H2,1-3H3,(H,27,29)
• InChIKey: GHPTVLGNPSYOPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-3-(2-phenoxyacetamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-3-(2-phenoxyacetamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-({methyl[1-(2-thienyl)ethyl]amino}methyl)-3-[(phenoxyacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.651134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5822945
• LogD (pH = 7.4): 5.236725
• Log P: 5.616389
• 摩尔折射率: 133.7701 cm^3
• 极化性: 51.68653 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.27
• LOG S: -5.38
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9