4-(2,4-dichlorophenyl)-5-[(E)-2-phenyldiazen-1-yl]pyrimidin-2-amine

• ChemBase编号: 6389
• 分子式: C16H11Cl2N5
• 平均质量: 344.19804
• 单一同位素质量: 343.03915074
• SMILES: Clc1ccc(c(c1)Cl)c1nc(ncc1/N=N/c1ccccc1)N
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nc(N)ncc1/N=N/c1ccccc1
• InChI: InChI=1S/C16H11Cl2N5/c17-10-6-7-12(13(18)8-10)15-14(9-20-16(19)21-15)23-22-11-4-2-1-3-5-11/h1-9H,(H2,19,20,21)/b23-22+
• InChIKey: UNJMNJFPEVJCQK-GHVJWSGMSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dichlorophenyl)-5-[(E)-2-phenyldiazen-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-(2,4-dichlorophenyl)-5-[(E)-2-phenyldiazen-1-yl]pyrimidin-2-amine
• 别名: 4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine

登记号

• PubChem SID: 162103462
• PubChem CID: 3695754

理论计算性质

JChem

• Acid pKa: 16.095377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.546355
• LogD (pH = 7.4): 5.5466504
• Log P: 5.546654
• 摩尔折射率: 96.0615 cm^3
• 极化性: 35.620712 Å^3
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.79
• LOG S: -5.09
• 溶解度: 2.79e-03 g/l

详细说明

DrugBank - DB08787

Drug information: experimental