2-ethyl-4-{[4-(oxan-4-yl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 680649
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(C2CCOCC2)CCN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C16H26N4O/c1-2-16-17-6-3-14(18-16)13-19-7-9-20(10-8-19)15-4-11-21-12-5-15/h3,6,15H,2,4-5,7-13H2,1H3
• InChIKey: OLBDKYZKJGXODL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{[4-(oxan-4-yl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-4-{[4-(oxan-4-yl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-ethyl-4-{[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9968411
• LogD (pH = 7.4): -0.24092796
• Log P: 1.0363556
• 摩尔折射率: 84.5197 cm^3
• 极化性: 32.844616 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 1.04
• LOG S: -1.2
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4