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

• ChemBase编号: 467672
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(c(nc([nH]1)CNc1nc(ccn1)OC)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: COc1ccnc(n1)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C21H20N6O/c1-14-6-8-15(9-7-14)19-20(16-5-3-4-11-22-16)26-17(25-19)13-24-21-23-12-10-18(27-21)28-2/h3-12H,13H2,1-2H3,(H,25,26)(H,23,24,27)
• InChIKey: MGNDIIGFGJTVCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-methoxy-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidin-2-amine
• 别名: 4-methoxy-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: 11.081822
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5073588
• LogD (pH = 7.4): 3.5978398
• Log P: 3.5991569
• 摩尔折射率: 108.8234 cm^3
• 极化性: 43.251846 Å^3
• 极化表面积: 88.61 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: 5
• 质子供体: 2
• Log P: 3.74
• LOG S: -5.11
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 6