methyl 6-{[benzyl(methyl)amino]methyl}-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 818464
• 分子式: C24H23N3O3S2
• 平均质量: 465.58772
• 单一同位素质量: 465.11808361
• SMILES: c1(c(c2c(s1)nc(CN(Cc1ccccc1)C)cc2)NC(=O)c1sc(cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccc(s1)C)ccc(n2)CN(Cc1ccccc1)C
• InChI: InChI=1S/C24H23N3O3S2/c1-15-9-12-19(31-15)22(28)26-20-18-11-10-17(25-23(18)32-21(20)24(29)30-3)14-27(2)13-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,26,28)
• InChIKey: IHSYMEFMJSFPSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[benzyl(methyl)amino]methyl}-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[benzyl(methyl)amino]methyl}-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[benzyl(methyl)amino]methyl}-3-{[(5-methyl-2-thienyl)carbonyl]amino}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.518401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.259437
• LogD (pH = 7.4): 5.8636174
• Log P: 6.1829453
• 摩尔折射率: 129.116 cm^3
• 极化性: 49.070915 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.49
• LOG S: -5.53
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7