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

• ChemBase编号: 649156
• 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)CNc1nc(ccn1)N)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNc1nccc(n1)N
• InChI: InChI=1S/C19H16FN7/c20-13-5-3-4-12(10-13)17-18(14-6-1-2-8-22-14)27-16(26-17)11-24-19-23-9-7-15(21)25-19/h1-10H,11H2,(H,26,27)(H3,21,23,24,25)
• InChIKey: JJHRGIQQZUSOOM-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}pyrimidine-2,4-diamine
• IUPAC传统名: N2-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~2~-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 10.915131
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2269
• LogD (pH = 7.4): 2.3241923
• Log P: 2.5571828
• 摩尔折射率: 102.2358 cm^3
• 极化性: 39.715546 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: 2.1
• LOG S: -3.63
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5