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

• ChemBase编号: 659463
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCCc1nc(c[nH]1)C
• Canonical SMILES: Cc1c[nH]c(n1)CCNC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C18H20N4O/c1-11-4-5-16-14(8-11)15(9-12(2)21-16)18(23)19-7-6-17-20-10-13(3)22-17/h4-5,8-10H,6-7H2,1-3H3,(H,19,23)(H,20,22)
• InChIKey: RMZSCIDQMWBDJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.282354
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0355461
• LogD (pH = 7.4): 1.8580391
• Log P: 1.8975608
• 摩尔折射率: 89.7724 cm^3
• 极化性: 35.170776 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.21
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4