5-fluoro-N4-methyl-N2-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 342523
• 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(c(cn1)F)NC)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: CNc1nc(ncc1F)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C21H20FN7/c1-13-6-8-14(9-7-13)18-19(16-5-3-4-10-24-16)28-17(27-18)12-26-21-25-11-15(22)20(23-2)29-21/h3-11H,12H2,1-2H3,(H,27,28)(H2,23,25,26,29)
• InChIKey: GRBQBYMFUWXCET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.083974
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.1459575
• LogD (pH = 7.4): 3.3686314
• Log P: 3.3723083
• 摩尔折射率: 112.7704 cm^3
• 极化性: 43.325325 Å^3
• 极化表面积: 91.41 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: 3
• Log P: 3.16
• LOG S: -4.74
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6