2-({[(2-hydroxyphenyl)methyl]({2-[(3-hydroxypropyl)amino]-9-(propan-2-yl)-9H-purin-6-yl})amino}methyl)phenol

• ChemBase编号: 167781
• 分子式: C25H30N6O3
• 平均质量: 462.5441
• 单一同位素质量: 462.23793885
• SMILES: c1(nc(nc2c1ncn2C(C)C)NCCCO)N(Cc1ccccc1O)Cc1c(cccc1)O
• Canonical SMILES: OCCCNc1nc(N(Cc2ccccc2O)Cc2ccccc2O)c2c(n1)n(cn2)C(C)C
• InChI: InChI=1S/C25H30N6O3/c1-17(2)31-16-27-22-23(28-25(29-24(22)31)26-12-7-13-32)30(14-18-8-3-5-10-20(18)33)15-19-9-4-6-11-21(19)34/h3-6,8-11,16-17,32-34H,7,12-15H2,1-2H3,(H,26,28,29)
• InChIKey: SYMJEBDVWRZOFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2-hydroxyphenyl)methyl]({2-[(3-hydroxypropyl)amino]-9-(propan-2-yl)-9H-purin-6-yl})amino}methyl)phenol
• IUPAC传统名: 2-({[(2-hydroxyphenyl)methyl]({2-[(3-hydroxypropyl)amino]-9-isopropylpurin-6-yl})amino}methyl)phenol
• 别名: 2,2'-[[[2-[(3-Hydroxypropyl)nitrilo]-9-(1-methylethyl)-9H-purin-6-yl]imino]bis(methylene)]bisphenol; 6-[N,N-Di(2-hydroxybenzyl)amino]-2-[(3-hydroxypropyl)amino]-9-isopropylpurine

登记号

• CAS号: 1076200-04-8
• PubChem SID: 162261914
• PubChem CID: 29978736

理论计算性质

• Acid pKa: 8.926539
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 3.7659397
• LogD (pH = 7.4): 3.7535057
• Log P: 3.7662537
• 摩尔折射率: 134.8761 cm^3
• 极化性: 50.135994 Å^3
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Ethyl Acetate; Methanol
• 外观: Off-White Foamy Solid