1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 678046
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C2)C(=O)CSc1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)CSc1ccncc1
• InChI: InChI=1S/C18H17N5OS/c24-17(12-25-14-3-7-19-8-4-14)23-9-5-15-16(11-23)22-18(21-15)13-2-1-6-20-10-13/h1-4,6-8,10H,5,9,11-12H2,(H,21,22)
• InChIKey: CWHDFBXLVHDOJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: 2-pyridin-3-yl-5-[(pyridin-4-ylthio)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.449907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14565277
• LogD (pH = 7.4): 0.41249537
• Log P: 0.41661042
• 摩尔折射率: 107.7952 cm^3
• 极化性: 37.936657 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: 0.93
• LOG S: -2.56
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4