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

• ChemBase编号: 670407
• 分子式: C18H15N5OS
• 平均质量: 349.4096
• 单一同位素质量: 349.09973113
• SMILES: c1(c(nc(cc1c1cnc(nc1)SCC)c1ccc(cc1)O)N)C#N
• Canonical SMILES: CCSc1ncc(cn1)c1cc(nc(c1C#N)N)c1ccc(cc1)O
• InChI: InChI=1S/C18H15N5OS/c1-2-25-18-21-9-12(10-22-18)14-7-16(23-17(20)15(14)8-19)11-3-5-13(24)6-4-11/h3-7,9-10,24H,2H2,1H3,(H2,20,23)
• InChIKey: DWUFPZSHLREAOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.997838
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3898628
• LogD (pH = 7.4): 3.3796945
• Log P: 3.3904598
• 摩尔折射率: 100.6849 cm^3
• 极化性: 39.910664 Å^3
• 极化表面积: 108.71 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: 5
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.31
• 极化表面积: 108.71 Å^2
• 可自由旋转的化学键: 4