2-(4-ethylpiperazin-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide

• ChemBase编号: 643471
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H28N6O2/c1-2-21-3-5-22(6-4-21)13-17(24)18-12-15-11-16(20-14-19-15)23-7-9-25-10-8-23/h11,14H,2-10,12-13H2,1H3,(H,18,24)
• InChIKey: QWSITVGPYHLHKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• 别名: 2-(4-ethyl-1-piperazinyl)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.645038
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.717888
• LogD (pH = 7.4): -0.9475572
• Log P: -0.34475064
• 摩尔折射率: 98.1616 cm^3
• 极化性: 37.126358 Å^3
• 极化表面积: 73.83 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: 6
• 质子供体: 1
• Log P: -1.44
• LOG S: -1.82
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6