methyl 6-{[(2-methoxy-2-oxoethyl)(methyl)amino]methyl}-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 585579
• 分子式: C20H21N3O5S2
• 平均质量: 447.52784
• 单一同位素质量: 447.09226279
• SMILES: c1(c(c2c(s1)nc(CN(CC(=O)OC)C)cc2)NC(=O)c1sc(cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccc(s1)C)ccc(n2)CN(CC(=O)OC)C
• InChI: InChI=1S/C20H21N3O5S2/c1-11-5-8-14(29-11)18(25)22-16-13-7-6-12(9-23(2)10-15(24)27-3)21-19(13)30-17(16)20(26)28-4/h5-8H,9-10H2,1-4H3,(H,22,25)
• InChIKey: WJJKFWUSJWONMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[(2-methoxy-2-oxoethyl)(methyl)amino]methyl}-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[(2-methoxy-2-oxoethyl)(methyl)amino]methyl}-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[(2-methoxy-2-oxoethyl)(methyl)amino]methyl}-3-{[(5-methyl-2-thienyl)carbonyl]amino}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.514603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9412997
• LogD (pH = 7.4): 4.0770993
• Log P: 4.08235
• 摩尔折射率: 115.3571 cm^3
• 极化性: 44.01978 Å^3
• 极化表面积: 97.83 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: 3.16
• LOG S: -4.12
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 7