4-amino-2-(4-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine-5-carbonitrile

• ChemBase编号: 828937
• 分子式: C19H19FN8
• 平均质量: 378.4061632
• 单一同位素质量: 378.17167087
• SMILES: n1c(N2CCN(Cc3cn(nc3)c3c(F)cccc3)CC2)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCN(CC1)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C19H19FN8/c20-16-3-1-2-4-17(16)28-13-14(10-24-28)12-26-5-7-27(8-6-26)19-23-11-15(9-21)18(22)25-19/h1-4,10-11,13H,5-8,12H2,(H2,22,23,25)
• InChIKey: AGPNXFWYFBCDHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-(4-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-(4-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine-5-carbonitrile
• 别名: 4-amino-2-(4-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.592726
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1140282
• LogD (pH = 7.4): 2.1925492
• Log P: 2.2583063
• 摩尔折射率: 107.0732 cm^3
• 极化性: 39.001427 Å^3
• 极化表面积: 99.89 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: 1
• Log P: 1.52
• LOG S: -2.52
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 4