methyl 3-(2,4-dimethylbenzamido)-6-{[methyl(oxolan-3-yl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 620592
• 分子式: C24H27N3O4S
• 平均质量: 453.55388
• 单一同位素质量: 453.17222736
• SMILES: c1(c(c2c(s1)nc(CN(C1CCOC1)C)cc2)NC(=O)c1c(cc(cc1)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccc(cc1C)C)ccc(n2)CN(C1COCC1)C
• InChI: InChI=1S/C24H27N3O4S/c1-14-5-7-18(15(2)11-14)22(28)26-20-19-8-6-16(12-27(3)17-9-10-31-13-17)25-23(19)32-21(20)24(29)30-4/h5-8,11,17H,9-10,12-13H2,1-4H3,(H,26,28)
• InChIKey: FVQJLMKQKURXIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,4-dimethylbenzamido)-6-{[methyl(oxolan-3-yl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2,4-dimethylbenzamido)-6-{[methyl(oxolan-3-yl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(2,4-dimethylbenzoyl)amino]-6-{[methyl(tetrahydro-3-furanyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.259887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0499446
• LogD (pH = 7.4): 4.5831847
• Log P: 4.8277993
• 摩尔折射率: 126.2497 cm^3
• 极化性: 48.068592 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.19
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6