6-ethyl-2-methyl-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 612493
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCCc1nc(c[nH]1)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCc1[nH]cc(n1)C
• InChI: InChI=1S/C19H22N4O/c1-4-14-5-6-17-15(10-14)16(9-12(2)22-17)19(24)20-8-7-18-21-11-13(3)23-18/h5-6,9-11H,4,7-8H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: BMOVTXTXXFQLJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.280551
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4802781
• LogD (pH = 7.4): 2.30261
• Log P: 2.3421295
• 摩尔折射率: 94.3734 cm^3
• 极化性: 37.014786 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.59
• LOG S: -3.76
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5