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

• ChemBase编号: 708718
• 分子式: C20H19N7
• 平均质量: 357.41176
• 单一同位素质量: 357.17019364
• SMILES: c1(c(nc([nH]1)CNc1ncnc(c1)N)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNc1ncnc(c1)N
• InChI: InChI=1S/C20H19N7/c1-13-5-7-14(8-6-13)19-20(15-4-2-3-9-22-15)27-18(26-19)11-23-17-10-16(21)24-12-25-17/h2-10,12H,11H2,1H3,(H,26,27)(H3,21,23,24,25)
• InChIKey: NVVJUJMVHREFRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.086002
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.230116
• LogD (pH = 7.4): 2.5930433
• Log P: 2.8435738
• 摩尔折射率: 107.4281 cm^3
• 极化性: 41.874657 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: 2.69
• LOG S: -4.1
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5