N-(2-{1-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}quinolin-6-yl)acetamide

• ChemBase编号: 466178
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(c(nn(c1)C)C)C(n1c(c2nc3c(cc(NC(=O)C)cc3)cc2)ncc1)C
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)c1nccn1C(c1cn(nc1C)C)C
• InChI: InChI=1S/C21H22N6O/c1-13-18(12-26(4)25-13)14(2)27-10-9-22-21(27)20-7-5-16-11-17(23-15(3)28)6-8-19(16)24-20/h5-12,14H,1-4H3,(H,23,28)
• InChIKey: YABRMIGFSREJMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}quinolin-6-yl)acetamide
• IUPAC传统名: N-(2-{1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]imidazol-2-yl}quinolin-6-yl)acetamide
• 别名: N-(2-{1-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}quinolin-6-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.273732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.582166
• LogD (pH = 7.4): 2.5846837
• Log P: 2.5847158
• 摩尔折射率: 129.9497 cm^3
• 极化性: 42.4453 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.34
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4