4-methyl-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-7-(methylsulfanyl)quinolin-2-amine

• ChemBase编号: 387545
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c1(n(cnn1)C)C(Nc1nc2c(c(c1)C)ccc(c2)SC)C
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)NC(c1nncn1C)C
• InChI: InChI=1S/C16H19N5S/c1-10-7-15(18-11(2)16-20-17-9-21(16)3)19-14-8-12(22-4)5-6-13(10)14/h5-9,11H,1-4H3,(H,18,19)
• InChIKey: SWIIAHZOGKSMAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-7-(methylsulfanyl)quinolin-2-amine
• IUPAC传统名: 4-methyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7-(methylsulfanyl)quinolin-2-amine
• 别名: 4-methyl-7-(methylthio)-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-quinolinamine

理论计算性质

JChem

• Acid pKa: 17.644358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.022622
• LogD (pH = 7.4): 2.8180745
• Log P: 2.8509328
• 摩尔折射率: 94.7879 cm^3
• 极化性: 35.70462 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.26
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4