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

• ChemBase编号: 509756
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(c(nc([nH]1)CNc1ncnc(c1)COC)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: COCc1ncnc(c1)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C22H22N6O/c1-15-6-8-16(9-7-15)21-22(18-5-3-4-10-23-18)28-20(27-21)12-24-19-11-17(13-29-2)25-14-26-19/h3-11,14H,12-13H2,1-2H3,(H,27,28)(H,24,25,26)
• InChIKey: RNPIZHHYLMKTRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.085931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9932601
• LogD (pH = 7.4): 3.034669
• Log P: 3.0352907
• 摩尔折射率: 113.4591 cm^3
• 极化性: 45.10273 Å^3
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.45
• LOG S: -4.96
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 7