methyl 6-{[methyl(thiophen-2-ylmethyl)amino]methyl}-3-[2-(2-methylphenyl)acetamido]thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 479286
• 分子式: C25H25N3O3S2
• 平均质量: 479.6143
• 单一同位素质量: 479.13373368
• SMILES: c1(c(c2c(s1)nc(CN(Cc1sccc1)C)cc2)NC(=O)Cc1c(C)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)Cc1ccccc1C)ccc(n2)CN(Cc1cccs1)C
• InChI: InChI=1S/C25H25N3O3S2/c1-16-7-4-5-8-17(16)13-21(29)27-22-20-11-10-18(14-28(2)15-19-9-6-12-32-19)26-24(20)33-23(22)25(30)31-3/h4-12H,13-15H2,1-3H3,(H,27,29)
• InChIKey: KFQBBGJFPJAFBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.160479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2565417
• LogD (pH = 7.4): 5.787701
• Log P: 6.030671
• 摩尔折射率: 133.1523 cm^3
• 极化性: 50.91722 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: 4.43
• LOG S: -5.35
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8