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

• ChemBase编号: 707592
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1c([nH]cc1C)C(NC(=O)c1c2c(nc(c1)C)ccc(c2)CC)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C20H24N4O/c1-5-14-7-8-18-15(10-14)16(9-12(3)22-18)20(25)24-17(6-2)19-21-11-13(4)23-19/h7-11,17H,5-6H2,1-4H3,(H,21,23)(H,24,25)
• InChIKey: IBXOLEANPQJQQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.90429
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6109035
• LogD (pH = 7.4): 3.1799457
• Log P: 3.1964035
• 摩尔折射率: 98.6919 cm^3
• 极化性: 38.858303 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: 3.3
• LOG S: -4.47
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5