5-ethyl-4-{4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl}-2-methylpyrimidine

• ChemBase编号: 350156
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(nc(ncc1CC)C)N1CCN(Cc2c(c(OC)ccc2)F)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)Cc1cccc(c1F)OC)C
• InChI: InChI=1S/C19H25FN4O/c1-4-15-12-21-14(2)22-19(15)24-10-8-23(9-11-24)13-16-6-5-7-17(25-3)18(16)20/h5-7,12H,4,8-11,13H2,1-3H3
• InChIKey: AJWNGOAAAUAETR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-{4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl}-2-methylpyrimidine
• IUPAC传统名: 5-ethyl-4-{4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl}-2-methylpyrimidine
• 别名: 5-ethyl-4-[4-(2-fluoro-3-methoxybenzyl)piperazin-1-yl]-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.211513
• LogD (pH = 7.4): 3.7404406
• Log P: 3.8076174
• 摩尔折射率: 99.0733 cm^3
• 极化性: 36.81711 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.38
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5