2-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-5-methoxypyrimidine

• ChemBase编号: 474509
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(N2CC(N(CC2)C(C)C)CC)ncc(cn1)OC
• Canonical SMILES: CCC1CN(CCN1C(C)C)c1ncc(cn1)OC
• InChI: InChI=1S/C14H24N4O/c1-5-12-10-17(6-7-18(12)11(2)3)14-15-8-13(19-4)9-16-14/h8-9,11-12H,5-7,10H2,1-4H3
• InChIKey: VEYCYXDCXPEAJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-5-methoxypyrimidine
• IUPAC传统名: 2-(3-ethyl-4-isopropylpiperazin-1-yl)-5-methoxypyrimidine
• 别名: 2-(3-ethyl-4-isopropyl-1-piperazinyl)-5-methoxypyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.52291495
• LogD (pH = 7.4): 1.2454466
• Log P: 2.2384942
• 摩尔折射率: 77.7204 cm^3
• 极化性: 29.569208 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: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -2.96
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4