4-methyl-7-(methylsulfanyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]quinolin-2-amine

• ChemBase编号: 439364
• 分子式: C14H16N6S
• 平均质量: 300.38204
• 单一同位素质量: 300.11571554
• SMILES: c1(nnn[nH]1)C(Nc1nc2c(c(c1)C)ccc(c2)SC)C
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C14H16N6S/c1-8-6-13(15-9(2)14-17-19-20-18-14)16-12-7-10(21-3)4-5-11(8)12/h4-7,9H,1-3H3,(H,15,16)(H,17,18,19,20)
• InChIKey: ZKRXYZDRKYNHOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.27

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.0185747
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8738628
• LogD (pH = 7.4): 1.3230438
• Log P: 0.813842
• 摩尔折射率: 88.9808 cm^3
• 极化性: 33.06047 Å^3
• 极化表面积: 79.38 Å^2