N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 586487
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c12nc(cn1cccn2)C(NC(=O)c1c2c(nc(c1)C)c(ccc2)C)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C21H21N5O/c1-4-17(18-12-26-10-6-9-22-21(26)25-18)24-20(27)16-11-14(3)23-19-13(2)7-5-8-15(16)19/h5-12,17H,4H2,1-3H3,(H,24,27)
• InChIKey: ZZELWPHFZAXMBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2,8-dimethylquinoline-4-carboxamide
• 别名: N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-2,8-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.144472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5761783
• LogD (pH = 7.4): 2.5812244
• Log P: 2.581289
• 摩尔折射率: 105.427 cm^3
• 极化性: 40.508415 Å^3
• 极化表面积: 72.18 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: 3.03
• LOG S: -5.52
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4