6-ethyl-2-methyl-N-{3-[(pyridin-3-yl)amino]propyl}quinoline-4-carboxamide

• ChemBase编号: 676803
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCCCNc1cnccc1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C21H24N4O/c1-3-16-7-8-20-18(13-16)19(12-15(2)25-20)21(26)24-11-5-10-23-17-6-4-9-22-14-17/h4,6-9,12-14,23H,3,5,10-11H2,1-2H3,(H,24,26)
• InChIKey: QEWSWLBGODKPGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-{3-[(pyridin-3-yl)amino]propyl}quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-[3-(pyridin-3-ylamino)propyl]quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-[3-(3-pyridinylamino)propyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.208689
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0966551
• LogD (pH = 7.4): 2.4049046
• Log P: 2.4113634
• 摩尔折射率: 105.1794 cm^3
• 极化性: 40.532604 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.58
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7