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

• ChemBase编号: 506998
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: c1(c(nc([nH]1)CNc1nc(ccn1)NC)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: CNc1ccnc(n1)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C21H21N7/c1-14-6-8-15(9-7-14)19-20(16-5-3-4-11-23-16)27-18(26-19)13-25-21-24-12-10-17(22-2)28-21/h3-12H,13H2,1-2H3,(H,26,27)(H2,22,24,25,28)
• InChIKey: UIHZZFSFNCNBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N2-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-N2-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~4~-methyl-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: 11.0836315
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9290379
• LogD (pH = 7.4): 3.0307062
• Log P: 3.2296062
• 摩尔折射率: 112.554 cm^3
• 极化性: 43.72502 Å^3
• 极化表面积: 91.41 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: 3
• Log P: 3.2
• LOG S: -4.64
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6