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

• ChemBase编号: 466105
• 分子式: C18H16N6S
• 平均质量: 348.42484
• 单一同位素质量: 348.11571554
• SMILES: c1(c(nc(cc1c1cnc(nc1)SCC)c1ncc(cc1)C)N)C#N
• Canonical SMILES: CCSc1ncc(cn1)c1cc(nc(c1C#N)N)c1ccc(cn1)C
• InChI: InChI=1S/C18H16N6S/c1-3-25-18-22-9-12(10-23-18)13-6-16(24-17(20)14(13)7-19)15-5-4-11(2)8-21-15/h4-6,8-10H,3H2,1-2H3,(H2,20,24)
• InChIKey: VRVBGSWDESJSBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(ethylsulfanyl)pyrimidin-5-yl]-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(ethylsulfanyl)pyrimidin-5-yl]-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-[2-(ethylthio)pyrimidin-5-yl]-5'-methyl-2,2'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.945543
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3726978
• LogD (pH = 7.4): 3.3755872
• Log P: 3.3756242
• 摩尔折射率: 101.2163 cm^3
• 极化性: 40.191788 Å^3
• 极化表面积: 101.37 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: 1
• Log P: 3.26
• LOG S: -4.79
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 4