4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-5-ethyl-2,6-dimethylpyrimidine

• ChemBase编号: 429427
• 分子式: C17H22ClN5
• 平均质量: 331.84308
• 单一同位素质量: 331.15637341
• SMILES: c1(c(c(nc(n1)C)C)CC)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCN(CC1)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C17H22ClN5/c1-4-15-12(2)20-13(3)21-17(15)23-9-7-22(8-10-23)16-6-5-14(18)11-19-16/h5-6,11H,4,7-10H2,1-3H3
• InChIKey: OQTCDNPDMFHMMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-5-ethyl-2,6-dimethylpyrimidine
• IUPAC传统名: 4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-5-ethyl-2,6-dimethylpyrimidine
• 别名: 4-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-5-ethyl-2,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0218754
• LogD (pH = 7.4): 4.201162
• Log P: 4.284678
• 摩尔折射率: 95.8325 cm^3
• 极化性: 35.15743 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.51
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3