2-{4-[(3-fluoropyridin-4-yl)methyl]piperazin-1-yl}-4,6-dimethoxypyrimidine

• ChemBase编号: 790020
• 分子式: C16H20FN5O2
• 平均质量: 333.3607032
• 单一同位素质量: 333.16010313
• SMILES: c1(nc(cc(n1)OC)OC)N1CCN(Cc2c(F)cncc2)CC1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCN(CC1)Cc1ccncc1F
• InChI: InChI=1S/C16H20FN5O2/c1-23-14-9-15(24-2)20-16(19-14)22-7-5-21(6-8-22)11-12-3-4-18-10-13(12)17/h3-4,9-10H,5-8,11H2,1-2H3
• InChIKey: JZVNXCFUYHICLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-fluoropyridin-4-yl)methyl]piperazin-1-yl}-4,6-dimethoxypyrimidine
• IUPAC传统名: 2-{4-[(3-fluoropyridin-4-yl)methyl]piperazin-1-yl}-4,6-dimethoxypyrimidine
• 别名: 2-{4-[(3-fluoropyridin-4-yl)methyl]piperazin-1-yl}-4,6-dimethoxypyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5475327
• LogD (pH = 7.4): 2.18777
• Log P: 2.2067602
• 摩尔折射率: 89.3725 cm^3
• 极化性: 33.14056 Å^3
• 极化表面积: 63.61 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: 6
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.17
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 5