5-(3,4-dichlorophenyl)-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 4215
• 分子式: C11H10Cl2N4
• 平均质量: 269.1299
• 单一同位素质量: 268.0282517
• SMILES: n1c(nc(c(c1C)c1cc(c(cc1)Cl)Cl)N)N
• Canonical SMILES: Nc1nc(C)c(c(n1)N)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)
• InChIKey: VQJHOPSWBGJHQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: metoprine, methodichlorophen
• 别名: METOPRINE, METHODICHLOROPHEN; 5-(3,4-Dichlorophenyl)-6-methyl-2,4-pyrimidinediamine; 2,4-Diamino-5-(3,4-dichlorophenyl)-6-methylpyrimidine; 2,4-Diamino-5-(3',4'-dichlorophenyl)-6-methylpyrimidine; BW 197U; BW 50197; DDMP; Methodichlorophen; NSC 19494; NSC 7364; SK 5265; U 197; Metoprine

登记号

• CAS号: 7761-45-7
• PubChem SID: 160967647; 46504679
• PubChem CID: 24466

理论计算性质

JChem

• Acid pKa: 17.210459
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8319038
• LogD (pH = 7.4): 2.0226054
• Log P: 2.651812
• 摩尔折射率: 71.7199 cm^3
• 极化性: 27.290316 Å^3
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.87
• LOG S: -3.55
• 溶解度: 7.58e-02 g/l

详细说明

DrugBank - DB04655

Drug information: experimental

Toronto Research Chemicals - M338835

A 2,4-Diaminopyrimidine derivative as antimalarial agent.

参考文献

• Andersson, K.J.I., et al.: Nature, 143, 720 (1939)
• Cecil, R., et al.: Biochem.J., et al.: 43, 592 (1939)