N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 639359
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: c1(c(nc([nH]1)CNc1ncccn1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNc1ncccn1
• InChI: InChI=1S/C20H18N6/c1-14-6-8-15(9-7-14)18-19(16-5-2-3-10-21-16)26-17(25-18)13-24-20-22-11-4-12-23-20/h2-12H,13H2,1H3,(H,25,26)(H,22,23,24)
• InChIKey: SSCBLODOKQTXHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidin-2-amine
• 别名: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 11.08318
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1317368
• LogD (pH = 7.4): 3.1618948
• Log P: 3.1623707
• 摩尔折射率: 102.0467 cm^3
• 极化性: 40.76817 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 3.82
• LOG S: -4.96
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5