2-chloro-9-cyclohexyl-N-[4-(morpholin-4-yl)phenyl]-9H-purin-6-amine

• ChemBase编号: 164156
• 分子式: C21H25ClN6O
• 平均质量: 412.9158
• 单一同位素质量: 412.17783713
• SMILES: n1c(nc2c(c1Nc1ccc(cc1)N1CCOCC1)ncn2C1CCCCC1)Cl
• Canonical SMILES: Clc1nc(Nc2ccc(cc2)N2CCOCC2)c2c(n1)n(cn2)C1CCCCC1
• InChI: InChI=1S/C21H25ClN6O/c22-21-25-19(18-20(26-21)28(14-23-18)17-4-2-1-3-5-17)24-15-6-8-16(9-7-15)27-10-12-29-13-11-27/h6-9,14,17H,1-5,10-13H2,(H,24,25,26)
• InChIKey: RRZNYEDYEXGHIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-9-cyclohexyl-N-[4-(morpholin-4-yl)phenyl]-9H-purin-6-amine
• IUPAC传统名: 2-chloro-9-cyclohexyl-N-[4-(morpholin-4-yl)phenyl]purin-6-amine
• 别名: 2-Chloro-9-cyclohexyl-N-[4-(4-morpholinyl)phenyl]-9H-purin-6-amine

登记号

• CAS号: 737005-53-7
• PubChem SID: 162258291
• PubChem CID: 10454386

理论计算性质

• Acid pKa: 15.550121
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.558544
• LogD (pH = 7.4): 4.558875
• Log P: 4.5588794
• 摩尔折射率: 115.2977 cm^3
• 极化性: 43.645927 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - C365120

Purmorphamine intermediate.