N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-sulfamoylthiophene-2-carboxamide

• ChemBase编号: 680574
• 分子式: C14H14N4O3S2
• 平均质量: 350.41596
• 单一同位素质量: 350.05073233
• SMILES: c1(S(=O)(=O)N)c(C(=O)NCc2nc3n(c2)cc(cc3)C)scc1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNC(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C14H14N4O3S2/c1-9-2-3-12-17-10(8-18(12)7-9)6-16-14(19)13-11(4-5-22-13)23(15,20)21/h2-5,7-8H,6H2,1H3,(H,16,19)(H2,15,20,21)
• InChIKey: CUTYJTAVWPFSRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-sulfamoylthiophene-2-carboxamide
• IUPAC传统名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-sulfamoylthiophene-2-carboxamide
• 别名: 3-(aminosulfonyl)-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.9668865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.065983616
• LogD (pH = 7.4): 0.6345585
• Log P: 0.67214435
• 摩尔折射率: 88.0909 cm^3
• 极化性: 33.398884 Å^3
• 极化表面积: 106.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.17
• 极化表面积: 106.56 Å^2
• 可自由旋转的化学键: 4