N-[2-(thiophen-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 750798
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: c12C(C(=O)NCCc3sccc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCc1cccs1
• InChI: InChI=1S/C13H16N4OS/c18-13(15-5-3-9-2-1-7-19-9)12-11-10(4-6-14-12)16-8-17-11/h1-2,7-8,12,14H,3-6H2,(H,15,18)(H,16,17)
• InChIKey: XYALFHSBQGZAKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8857765
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.6765958
• LogD (pH = 7.4): 0.4628614
• Log P: 0.56285185
• 摩尔折射率: 74.103 cm^3
• 极化性: 28.384584 Å^3
• 极化表面积: 69.81 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: 3
• 质子供体: 3
• Log P: -0.61
• LOG S: -2.0
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4