2-amino-4-[2-(ethylsulfanyl)pyrimidin-5-yl]-6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 466102
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c1(c(nc(cc1c1cnc(nc1)SCC)c1cc(c(cc1)O)OC)N)C#N
• Canonical SMILES: CCSc1ncc(cn1)c1cc(nc(c1C#N)N)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C19H17N5O2S/c1-3-27-19-22-9-12(10-23-19)13-7-15(24-18(21)14(13)8-20)11-4-5-16(25)17(6-11)26-2/h4-7,9-10,25H,3H2,1-2H3,(H2,21,24)
• InChIKey: GFXXVECETBBKKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(ethylsulfanyl)pyrimidin-5-yl]-6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(ethylsulfanyl)pyrimidin-5-yl]-6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[2-(ethylthio)pyrimidin-5-yl]-6-(4-hydroxy-3-methoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.999048
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.23227
• LogD (pH = 7.4): 3.222062
• Log P: 3.2327883
• 摩尔折射率: 107.1481 cm^3
• 极化性: 42.4103 Å^3
• 极化表面积: 117.94 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: 6
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.73
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 5