N4-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-4,6-diamine

• ChemBase编号: 321364
• 分子式: C19H16FN7
• 平均质量: 361.3756432
• 单一同位素质量: 361.14512177
• SMILES: c1(c(nc([nH]1)CNc1ncnc(c1)N)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNc1ncnc(c1)N
• InChI: InChI=1S/C19H16FN7/c20-13-5-3-4-12(8-13)18-19(14-6-1-2-7-22-14)27-17(26-18)10-23-16-9-15(21)24-11-25-16/h1-9,11H,10H2,(H,26,27)(H3,21,23,24,25)
• InChIKey: MTSJSRGPUFQRCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-4,6-diamine
• IUPAC传统名: N4-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-4,6-diamine
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 10.917101
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.8599084
• LogD (pH = 7.4): 2.2222936
• Log P: 2.4728541
• 摩尔折射率: 102.6033 cm^3
• 极化性: 39.71132 Å^3
• 极化表面积: 105.4 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: 4
• 质子供体: 3
• Log P: 2.25
• LOG S: -3.76
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5