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

• ChemBase编号: 446341
• 分子式: C24H25N5O3S
• 平均质量: 463.552
• 单一同位素质量: 463.16781069
• SMILES: c1(c(c2c(s1)nc(CN(Cc1ccccc1)C)cc2)NC(=O)c1n(nc(c1)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cc(nn1C)C)ccc(n2)CN(Cc1ccccc1)C
• InChI: InChI=1S/C24H25N5O3S/c1-15-12-19(29(3)27-15)22(30)26-20-18-11-10-17(25-23(18)33-21(20)24(31)32-4)14-28(2)13-16-8-6-5-7-9-16/h5-12H,13-14H2,1-4H3,(H,26,30)
• InChIKey: VQXBZDYCMIPRNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[benzyl(methyl)amino]methyl}-3-(1,3-dimethyl-1H-pyrazole-5-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[benzyl(methyl)amino]methyl}-3-(2,5-dimethylpyrazole-3-amido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[benzyl(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: 10.612964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1798508
• LogD (pH = 7.4): 3.787068
• Log P: 4.1034346
• 摩尔折射率: 140.5422 cm^3
• 极化性: 48.981926 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.11
• LOG S: -5.07
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7