2-(benzylsulfanyl)-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrimidine

• ChemBase编号: 613537
• 分子式: C17H17N5S
• 平均质量: 323.41538
• 单一同位素质量: 323.12046657
• SMILES: c12C(c3cnc(nc3)SCc3ccccc3)NCCc2[nH]cn1
• Canonical SMILES: c1ccc(cc1)CSc1ncc(cn1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H17N5S/c1-2-4-12(5-3-1)10-23-17-19-8-13(9-20-17)15-16-14(6-7-18-15)21-11-22-16/h1-5,8-9,11,15,18H,6-7,10H2,(H,21,22)
• InChIKey: RZIICWGDJPFAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzylsulfanyl)-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrimidine
• IUPAC传统名: 2-(benzylsulfanyl)-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrimidine
• 别名: 4-[2-(benzylthio)pyrimidin-5-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.942646
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.94050634
• LogD (pH = 7.4): 2.0421124
• Log P: 2.166402
• 摩尔折射率: 93.425 cm^3
• 极化性: 35.695774 Å^3
• 极化表面积: 66.49 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: 1.07
• LOG S: -1.46
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4