methyl 6-{[methyl(propan-2-yl)amino]methyl}-3-(1,3-thiazole-5-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 327028
• 分子式: C18H20N4O3S2
• 平均质量: 404.5064
• 单一同位素质量: 404.09768252
• SMILES: c1(c(c2c(s1)nc(CN(C(C)C)C)cc2)NC(=O)c1scnc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cncs1)ccc(n2)CN(C(C)C)C
• InChI: InChI=1S/C18H20N4O3S2/c1-10(2)22(3)8-11-5-6-12-14(21-16(23)13-7-19-9-26-13)15(18(24)25-4)27-17(12)20-11/h5-7,9-10H,8H2,1-4H3,(H,21,23)
• InChIKey: FCEVKPSVHNKPTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[methyl(propan-2-yl)amino]methyl}-3-(1,3-thiazole-5-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[isopropyl(methyl)amino]methyl}-3-(1,3-thiazole-5-amido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[isopropyl(methyl)amino]methyl}-3-[(1,3-thiazol-5-ylcarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7930346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8831023
• LogD (pH = 7.4): 2.5754044
• Log P: 2.8354366
• 摩尔折射率: 106.7171 cm^3
• 极化性: 40.579247 Å^3
• 极化表面积: 84.42 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: 2.26
• LOG S: -3.11
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5