4-{1-[(2,6-dichlorophenyl)methyl]-2-methyl-1H-imidazol-4-yl}pyrimidin-2-amine

• ChemBase编号: 5704
• 分子式: C15H13Cl2N5
• 平均质量: 334.20322
• 单一同位素质量: 333.0548008
• SMILES: Clc1cccc(Cl)c1Cn1cc(nc1C)c1ccnc(n1)N
• Canonical SMILES: Nc1nccc(n1)c1cn(c(n1)C)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H13Cl2N5/c1-9-20-14(13-5-6-19-15(18)21-13)8-22(9)7-10-11(16)3-2-4-12(10)17/h2-6,8H,7H2,1H3,(H2,18,19,21)
• InChIKey: CKSSZTMRRVJNNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2,6-dichlorophenyl)methyl]-2-methyl-1H-imidazol-4-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{1-[(2,6-dichlorophenyl)methyl]-2-methylimidazol-4-yl}pyrimidin-2-amine
• 别名: 4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine

登记号

• PubChem SID: 99444547; 160969131
• PubChem CID: 2766552

理论计算性质

JChem

• Acid pKa: 16.294357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0354235
• LogD (pH = 7.4): 3.4692407
• Log P: 3.4793549
• 摩尔折射率: 88.2753 cm^3
• 极化性: 34.313293 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.53
• LOG S: -4.01
• 溶解度: 3.27e-02 g/l

详细说明

DrugBank - DB08076

Drug information: experimental