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

• ChemBase编号: 857148
• 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(ccn1)NC)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: CNc1ccnc(n1)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C20H18FN7/c1-22-16-8-10-24-20(28-16)25-12-17-26-18(13-5-4-6-14(21)11-13)19(27-17)15-7-2-3-9-23-15/h2-11H,12H2,1H3,(H,26,27)(H2,22,24,25,28)
• InChIKey: QSSLHAURGNNLBW-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-methylpyrimidine-2,4-diamine
• IUPAC传统名: N2-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-N4-methylpyrimidine-2,4-diamine
• 别名: N~2~-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 10.915089
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5588257
• LogD (pH = 7.4): 2.6599565
• Log P: 2.8588867
• 摩尔折射率: 107.7292 cm^3
• 极化性: 41.558796 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: 2.76
• LOG S: -4.29
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6