N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 448525
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: C1(CC(=O)Nc2c1cccc2)NC(=O)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(NC1CC(=O)Nc2c1cccc2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H22N6O2/c26-17-12-16(14-4-1-2-5-15(14)22-17)23-18(27)13-24-8-10-25(11-9-24)19-20-6-3-7-21-19/h1-7,16H,8-13H2,(H,22,26)(H,23,27)
• InChIKey: XWTXDMLTXPAGLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-(2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.010126
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.04188888
• LogD (pH = 7.4): 0.52714854
• Log P: 0.53869396
• 摩尔折射率: 103.2366 cm^3
• 极化性: 38.33581 Å^3
• 极化表面积: 90.46 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: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.09
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 4