1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 332715
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C(=O)CSc1ncccn1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)CSc1ncccn1
• InChI: InChI=1S/C18H17N5OS/c24-16(12-25-18-19-8-4-9-20-18)23-10-7-14-15(11-23)22-17(21-14)13-5-2-1-3-6-13/h1-6,8-9H,7,10-12H2,(H,21,22)
• InChIKey: CDIPFCCOFXVFHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(pyrimidin-2-ylsulfanyl)ethanone
• 别名: 2-phenyl-5-[(pyrimidin-2-ylthio)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.740055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.371452
• LogD (pH = 7.4): 1.6032056
• Log P: 1.6072309
• 摩尔折射率: 108.7193 cm^3
• 极化性: 37.972126 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 2.26
• LOG S: -3.69
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4