methyl 3-[2-(3-fluorophenyl)acetamido]-6-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 440724
• 分子式: C23H21FN4O3S2
• 平均质量: 484.5662432
• 单一同位素质量: 484.10391077
• SMILES: c1(c(c2c(s1)nc(CN(Cc1ncsc1)C)cc2)NC(=O)Cc1cc(F)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)Cc1cccc(c1)F)ccc(n2)CN(Cc1cscn1)C
• InChI: InChI=1S/C23H21FN4O3S2/c1-28(11-17-12-32-13-25-17)10-16-6-7-18-20(21(23(30)31-2)33-22(18)26-16)27-19(29)9-14-4-3-5-15(24)8-14/h3-8,12-13H,9-11H2,1-2H3,(H,27,29)
• InChIKey: PBPCQRLVLMBFLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(3-fluorophenyl)acetamido]-6-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-[2-(3-fluorophenyl)acetamido]-6-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-{[(3-fluorophenyl)acetyl]amino}-6-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.160603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2098804
• LogD (pH = 7.4): 4.4823995
• Log P: 4.487335
• 摩尔折射率: 126.1238 cm^3
• 极化性: 48.000553 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.75
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8