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

• ChemBase编号: 499904
• 分子式: C23H25N3O3S
• 平均质量: 423.5279
• 单一同位素质量: 423.16166268
• SMILES: c1(c(c2c(s1)nc(CN(Cc1ccccc1)CC)cc2)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: CCN(Cc1ccc2c(n1)sc(c2NC(=O)C1CC1)C(=O)OC)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O3S/c1-3-26(13-15-7-5-4-6-8-15)14-17-11-12-18-19(25-21(27)16-9-10-16)20(23(28)29-2)30-22(18)24-17/h4-8,11-12,16H,3,9-10,13-14H2,1-2H3,(H,25,27)
• InChIKey: HZKMIKNJWJTVGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.189896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.719341
• LogD (pH = 7.4): 4.426363
• Log P: 4.906633
• 摩尔折射率: 118.6471 cm^3
• 极化性: 45.699898 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.42
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7