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

• ChemBase编号: 318304
• 分子式: C24H29N3O3S
• 平均质量: 439.57036
• 单一同位素质量: 439.1929628
• SMILES: c1(c(c2c(s1)nc(CN(CC(C)C)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(CC(C)C)C
• InChI: InChI=1S/C24H29N3O3S/c1-14(2)12-27(5)13-17-8-10-19-20(21(24(29)30-6)31-23(19)25-17)26-22(28)18-9-7-15(3)11-16(18)4/h7-11,14H,12-13H2,1-6H3,(H,26,28)
• InChIKey: IQFWAVRPPBBAJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.26049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.365115
• LogD (pH = 7.4): 5.1282268
• Log P: 6.170876
• 摩尔折射率: 126.3838 cm^3
• 极化性: 48.09316 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: 4.97
• LOG S: -5.54
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6