N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-methyl-7-(methylsulfanyl)quinolin-2-amine

• ChemBase编号: 361849
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c1(ncnn1CC)C(Nc1nc2c(c(c1)C)ccc(c2)SC)C
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)NC(c1ncnn1CC)C
• InChI: InChI=1S/C17H21N5S/c1-5-22-17(18-10-19-22)12(3)20-16-8-11(2)14-7-6-13(23-4)9-15(14)21-16/h6-10,12H,5H2,1-4H3,(H,20,21)
• InChIKey: AVWRQKIZOPZQNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-methyl-7-(methylsulfanyl)quinolin-2-amine
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-4-methyl-7-(methylsulfanyl)quinolin-2-amine
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-methyl-7-(methylthio)quinolin-2-amine

理论计算性质

JChem

• Acid pKa: 17.675024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9759548
• LogD (pH = 7.4): 3.7714562
• Log P: 3.8043268
• 摩尔折射率: 109.5463 cm^3
• 极化性: 37.540237 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.64
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5