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

• ChemBase编号: 332355
• 分子式: C12H15N5S
• 平均质量: 261.346
• 单一同位素质量: 261.10481651
• SMILES: c12C(c3cnc(nc3)SCC)NCCc2[nH]cn1
• Canonical SMILES: CCSc1ncc(cn1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C12H15N5S/c1-2-18-12-14-5-8(6-15-12)10-11-9(3-4-13-10)16-7-17-11/h5-7,10,13H,2-4H2,1H3,(H,16,17)
• InChIKey: GRSNYDURDANKOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrimidine
• IUPAC传统名: 2-(ethylsulfanyl)-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrimidine
• 别名: 4-[2-(ethylthio)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): -0.4282168
• LogD (pH = 7.4): 0.674172
• Log P: 0.7987369
• 摩尔折射率: 73.561 cm^3
• 极化性: 27.944105 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -1.43
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3