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

• ChemBase编号: 699103
• 分子式: C20H18FN7
• 平均质量: 375.4022232
• 单一同位素质量: 375.16077183
• SMILES: c1(c(nc([nH]1)CNc1nc(c(cn1)C)N)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNc1ncc(c(n1)N)C
• InChI: InChI=1S/C20H18FN7/c1-12-10-24-20(28-19(12)22)25-11-16-26-17(13-5-4-6-14(21)9-13)18(27-16)15-7-2-3-8-23-15/h2-10H,11H2,1H3,(H,26,27)(H3,22,24,25,28)
• InChIKey: GQUHNURXONQZEJ-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}-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N2-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-5-methylpyrimidine-2,4-diamine
• 别名: N~2~-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 10.915549
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8215503
• LogD (pH = 7.4): 2.914405
• Log P: 3.070604
• 摩尔折射率: 107.277 cm^3
• 极化性: 41.481308 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: 2.56
• LOG S: -4.12
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5