4-amino-2-(2,6-dichloropyridin-4-yl)-6-(methylsulfanyl)pyrimidine-5-carbonitrile

• ChemBase编号: 84511
• 分子式: C11H7Cl2N5S
• 平均质量: 312.17778
• 单一同位素质量: 310.97992161
• SMILES: n1c(nc(c(c1SC)C#N)N)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: N#Cc1c(N)nc(nc1SC)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C11H7Cl2N5S/c1-19-11-6(4-14)9(15)17-10(18-11)5-2-7(12)16-8(13)3-5/h2-3H,1H3,(H2,15,17,18)
• InChIKey: AKAJLMYSQAAWHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-(2,6-dichloropyridin-4-yl)-6-(methylsulfanyl)pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-(2,6-dichloropyridin-4-yl)-6-(methylsulfanyl)pyrimidine-5-carbonitrile
• 别名: 4-amino-2-(2,6-dichloro-4-pyridyl)-6-(methylthio)pyrimidine-5-carbonitrile

登记号

• MDL号: MFCD00113372
• PubChem SID: 162071627
• PubChem CID: 2782157

理论计算性质

• Acid pKa: 18.091204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.862531
• LogD (pH = 7.4): 3.862705
• Log P: 3.8627071
• 摩尔折射率: 91.5166 cm^3
• 极化性: 29.730152 Å^3
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true