N2-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 633346
• 分子式: C21H20FN7
• 平均质量: 389.4288032
• 单一同位素质量: 389.1764219
• SMILES: c1(c(nc([nH]1)CNc1nc(N(C)C)ccn1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNc1nccc(n1)N(C)C
• InChI: InChI=1S/C21H20FN7/c1-29(2)18-9-11-24-21(28-18)25-13-17-26-19(14-6-5-7-15(22)12-14)20(27-17)16-8-3-4-10-23-16/h3-12H,13H2,1-2H3,(H,26,27)(H,24,25,28)
• InChIKey: RVQHBPGRETYQPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-N4,N4-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 10.915049
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2281585
• LogD (pH = 7.4): 3.3252804
• Log P: 3.4941525
• 摩尔折射率: 111.964 cm^3
• 极化性: 43.402306 Å^3
• 极化表面积: 82.62 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: 2
• Log P: 3.49
• LOG S: -5.02
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6