methyl 3-[(2E)-3-(3-fluorophenyl)prop-2-enamido]-6-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 721606
• 分子式: C24H21FN4O3S2
• 平均质量: 496.5769432
• 单一同位素质量: 496.10391077
• SMILES: c1(c(c2c(s1)nc(CN(Cc1nccs1)C)cc2)NC(=O)/C=C/c1cc(F)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)/C=C/c1cccc(c1)F)ccc(n2)CN(Cc1nccs1)C
• InChI: InChI=1S/C24H21FN4O3S2/c1-29(14-20-26-10-11-33-20)13-17-7-8-18-21(22(24(31)32-2)34-23(18)27-17)28-19(30)9-6-15-4-3-5-16(25)12-15/h3-12H,13-14H2,1-2H3,(H,28,30)/b9-6+
• InChIKey: JTIQPSHMRAJHIM-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2E)-3-(3-fluorophenyl)prop-2-enamido]-6-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-[(2E)-3-(3-fluorophenyl)prop-2-enamido]-6-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-{[(2E)-3-(3-fluorophenyl)-2-propenoyl]amino}-6-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.432374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.664268
• LogD (pH = 7.4): 4.997639
• Log P: 5.004122
• 摩尔折射率: 131.6673 cm^3
• 极化性: 49.659786 Å^3
• 极化表面积: 84.42 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: 6
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.46
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8