5-{[4-(6-chloropyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-(ethylsulfanyl)pyrimidine

• ChemBase编号: 857235
• 分子式: C18H19ClN6S
• 平均质量: 386.90166
• 单一同位素质量: 386.10804332
• SMILES: c12C(N(Cc3cnc(nc3)SCC)CCc1[nH]cn2)c1cnc(cc1)Cl
• Canonical SMILES: CCSc1ncc(cn1)CN1CCc2c(C1c1ccc(nc1)Cl)nc[nH]2
• InChI: InChI=1S/C18H19ClN6S/c1-2-26-18-21-7-12(8-22-18)10-25-6-5-14-16(24-11-23-14)17(25)13-3-4-15(19)20-9-13/h3-4,7-9,11,17H,2,5-6,10H2,1H3,(H,23,24)
• InChIKey: FYZLMBSVVQPXDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(6-chloropyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-(ethylsulfanyl)pyrimidine
• IUPAC传统名: 5-{[4-(6-chloropyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-(ethylsulfanyl)pyrimidine
• 别名: 4-(6-chloropyridin-3-yl)-5-{[2-(ethylthio)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.938292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6335496
• LogD (pH = 7.4): 2.4593358
• Log P: 2.5128074
• 摩尔折射率: 107.1775 cm^3
• 极化性: 40.413765 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.82
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5