N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 832174
• 分子式: C15H15N5OS2
• 平均质量: 345.4425
• 单一同位素质量: 345.07180213
• SMILES: c12C(C(=O)NCc3nc(sc3)c3sccc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C15H15N5OS2/c21-14(13-12-10(3-4-16-13)18-8-19-12)17-6-9-7-23-15(20-9)11-2-1-5-22-11/h1-2,5,7-8,13,16H,3-4,6H2,(H,17,21)(H,18,19)
• InChIKey: WWGMPSNBDFCBQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.609813
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.3356134
• LogD (pH = 7.4): 0.80357057
• Log P: 0.9034922
• 摩尔折射率: 99.0254 cm^3
• 极化性: 34.63475 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 0.03
• LOG S: -3.05
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4