N,2-dimethyl-N-(quinolin-6-ylmethyl)-1H-imidazole-4-carboxamide

• ChemBase编号: 354372
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(nc([nH]c1)C)C(=O)N(Cc1cc2c(nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1c[nH]c(n1)C)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C16H16N4O/c1-11-18-9-15(19-11)16(21)20(2)10-12-5-6-14-13(8-12)4-3-7-17-14/h3-9H,10H2,1-2H3,(H,18,19)
• InChIKey: BNQVDJZLKYSMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-(quinolin-6-ylmethyl)-1H-imidazole-4-carboxamide
• IUPAC传统名: N,2-dimethyl-N-(quinolin-6-ylmethyl)-1H-imidazole-4-carboxamide
• 别名: N,2-dimethyl-N-(6-quinolinylmethyl)-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.422944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4807702
• LogD (pH = 7.4): 1.5429453
• Log P: 1.5438111
• 摩尔折射率: 80.4872 cm^3
• 极化性: 31.640493 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.44
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3