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

• ChemBase编号: 768108
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CNC(=O)c1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C20H24N4O/c1-4-9-24-10-8-21-19(24)13-22-20(25)17-11-14(3)23-18-7-6-15(5-2)12-16(17)18/h6-8,10-12H,4-5,9,13H2,1-3H3,(H,22,25)
• InChIKey: OSVYMKMDFLRXBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.113866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5351138
• LogD (pH = 7.4): 3.0598896
• Log P: 3.076753
• 摩尔折射率: 99.2518 cm^3
• 极化性: 38.85332 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.44
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6