2-(1-ethylpiperidin-4-yl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)acetamide

• ChemBase编号: 734512
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c12nc(cn1cccn2)C(NC(=O)CC1CCN(CC1)CC)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)CC1CCN(CC1)CC
• InChI: InChI=1S/C18H27N5O/c1-3-15(16-13-23-9-5-8-19-18(23)21-16)20-17(24)12-14-6-10-22(4-2)11-7-14/h5,8-9,13-15H,3-4,6-7,10-12H2,1-2H3,(H,20,24)
• InChIKey: CYTFBQBPNRXHPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.775132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2687123
• LogD (pH = 7.4): -0.69746095
• Log P: 0.9567037
• 摩尔折射率: 96.2525 cm^3
• 极化性: 36.507946 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.64
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6