2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]quinoline-4-carboxylic acid

• ChemBase编号: 669016
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(nc2c(c(c1)C(=O)O)cccc2)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C21H22N4O2/c1-15-14-22-8-7-19(15)24-9-4-10-25(12-11-24)20-13-17(21(26)27)16-5-2-3-6-18(16)23-20/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,26,27)
• InChIKey: JECWGUMNEIOESF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]quinoline-4-carboxylic acid
• IUPAC传统名: 2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]quinoline-4-carboxylic acid
• 别名: 2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-quinolinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4329343
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3795297
• LogD (pH = 7.4): 2.3628044
• Log P: 2.3675537
• 摩尔折射率: 106.2759 cm^3
• 极化性: 40.48466 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.9
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3