methyl 6-{[butyl(methyl)amino]methyl}-3-(1,3-dimethyl-1H-pyrazole-5-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 692887
• 分子式: C21H27N5O3S
• 平均质量: 429.53578
• 单一同位素质量: 429.18346075
• SMILES: c1(c(c2c(s1)nc(CN(CCCC)C)cc2)NC(=O)c1n(nc(c1)C)C)C(=O)OC
• Canonical SMILES: CCCCN(Cc1ccc2c(n1)sc(c2NC(=O)c1cc(nn1C)C)C(=O)OC)C
• InChI: InChI=1S/C21H27N5O3S/c1-6-7-10-25(3)12-14-8-9-15-17(18(21(28)29-5)30-20(15)22-14)23-19(27)16-11-13(2)24-26(16)4/h8-9,11H,6-7,10,12H2,1-5H3,(H,23,27)
• InChIKey: CYKSVCJIUGNGFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[butyl(methyl)amino]methyl}-3-(1,3-dimethyl-1H-pyrazole-5-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[butyl(methyl)amino]methyl}-3-(2,5-dimethylpyrazole-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[butyl(methyl)amino]methyl}-3-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.6142645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1090202
• LogD (pH = 7.4): 2.8822806
• Log P: 3.7028604
• 摩尔折射率: 129.8032 cm^3
• 极化性: 44.929916 Å^3
• 极化表面积: 89.35 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: 7
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.69
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6