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

• ChemBase编号: 314179
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C19H21N5S/c1-2-25-19-20-10-14(11-21-19)12-24-9-8-16-17(13-24)23-18(22-16)15-6-4-3-5-7-15/h3-7,10-11H,2,8-9,12-13H2,1H3,(H,22,23)
• InChIKey: HXDKAAIRMVIGCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.256069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3090497
• LogD (pH = 7.4): 2.8174188
• Log P: 2.9945989
• 摩尔折射率: 114.212 cm^3
• 极化性: 40.06474 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.87
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5