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

• ChemBase编号: 407905
• 分子式: C26H25N3O3S
• 平均质量: 459.56
• 单一同位素质量: 459.16166268
• SMILES: c1(c(c2c(s1)nc(CN(Cc1ccccc1)C)cc2)NC(=O)c1cc(ccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cccc(c1)C)ccc(n2)CN(Cc1ccccc1)C
• InChI: InChI=1S/C26H25N3O3S/c1-17-8-7-11-19(14-17)24(30)28-22-21-13-12-20(27-25(21)33-23(22)26(31)32-3)16-29(2)15-18-9-5-4-6-10-18/h4-14H,15-16H2,1-3H3,(H,28,30)
• InChIKey: XHDMBZMOYCJISP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[benzyl(methyl)amino]methyl}-3-(3-methylbenzamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[benzyl(methyl)amino]methyl}-3-(3-methylbenzamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[benzyl(methyl)amino]methyl}-3-[(3-methylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.029322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2140436
• LogD (pH = 7.4): 5.8213797
• Log P: 6.1376247
• 摩尔折射率: 132.211 cm^3
• 极化性: 50.395718 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: 4.79
• LOG S: -5.56
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7