2-(5-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 822114
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: c1(oc(cc1)CN1CCN(c2ncc(cn2)F)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCN(CC1)c1ncc(cn1)F
• InChI: InChI=1S/C20H18FN5O/c21-16-12-23-20(24-13-16)26-9-7-25(8-10-26)14-17-5-6-19(27-17)18-4-2-1-3-15(18)11-22/h1-6,12-13H,7-10,14H2
• InChIKey: GMBPUXLYOXSRLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-2-furyl)benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3515085
• LogD (pH = 7.4): 2.8295252
• Log P: 3.0344293
• 摩尔折射率: 101.1022 cm^3
• 极化性: 38.580605 Å^3
• 极化表面积: 69.19 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: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.23
• 极化表面积: 69.19 Å^2
• 可自由旋转的化学键: 4