4-{4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl}-2-methyl-6-propylpyrimidine

• ChemBase编号: 689007
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(nc(nc(c1)CCC)C)N1CCN(Cc2c(c(OC)ccc2)F)CC1
• Canonical SMILES: CCCc1nc(C)nc(c1)N1CCN(CC1)Cc1cccc(c1F)OC
• InChI: InChI=1S/C20H27FN4O/c1-4-6-17-13-19(23-15(2)22-17)25-11-9-24(10-12-25)14-16-7-5-8-18(26-3)20(16)21/h5,7-8,13H,4,6,9-12,14H2,1-3H3
• InChIKey: VWIOVUTUCCSMJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl}-2-methyl-6-propylpyrimidine
• IUPAC传统名: 4-{4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl}-2-methyl-6-propylpyrimidine
• 别名: 4-[4-(2-fluoro-3-methoxybenzyl)piperazin-1-yl]-2-methyl-6-propylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9236879
• LogD (pH = 7.4): 4.013892
• Log P: 4.1575084
• 摩尔折射率: 103.2505 cm^3
• 极化性: 38.654243 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -3.93
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6