N4,N4-dimethyl-N2-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 717906
• 分子式: C22H23N7
• 平均质量: 385.46492
• 单一同位素质量: 385.20149377
• SMILES: c1(c(nc([nH]1)CNc1nc(N(C)C)ccn1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNc1nccc(n1)N(C)C
• InChI: InChI=1S/C22H23N7/c1-15-7-9-16(10-8-15)20-21(17-6-4-5-12-23-17)27-18(26-20)14-25-22-24-13-11-19(28-22)29(2)3/h4-13H,14H2,1-3H3,(H,26,27)(H,24,25,28)
• InChIKey: MNWKZVCCBFVOKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4-dimethyl-N2-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4-dimethyl-N2-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~4~,N~4~-dimethyl-N~2~-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 11.083587
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5983706
• LogD (pH = 7.4): 3.6960304
• Log P: 3.864872
• 摩尔折射率: 116.7888 cm^3
• 极化性: 45.57109 Å^3
• 极化表面积: 82.62 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: 4
• 质子供体: 2
• Log P: 3.93
• LOG S: -5.37
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6