4-amino-2-({[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}amino)pyrimidine-5-carbonitrile

• ChemBase编号: 766002
• 分子式: C20H15FN8
• 平均质量: 386.3851032
• 单一同位素质量: 386.14037074
• SMILES: c1(c(nc([nH]1)CNc1nc(c(C#N)cn1)N)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: N#Cc1cnc(nc1N)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C20H15FN8/c21-14-5-3-4-12(8-14)17-18(15-6-1-2-7-24-15)28-16(27-17)11-26-20-25-10-13(9-22)19(23)29-20/h1-8,10H,11H2,(H,27,28)(H3,23,25,26,29)
• InChIKey: GFQJVYZFEAFHFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-({[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}amino)pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-({[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}amino)pyrimidine-5-carbonitrile
• 别名: 4-amino-2-({[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}amino)pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 10.914344
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.3816197
• LogD (pH = 7.4): 2.4127526
• Log P: 2.4132788
• 摩尔折射率: 107.9574 cm^3
• 极化性: 41.546776 Å^3
• 极化表面积: 129.19 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: 5
• 质子供体: 3
• Log P: 2.57
• LOG S: -4.48
• 极化表面积: 129.19 Å^2
• 可自由旋转的化学键: 5