9-(4-hydroxybutyl)-2-(phenylamino)-6,9-dihydro-1H-purin-6-one

• ChemBase编号: 2227
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: C(O)CCCn1c2nc(Nc3ccccc3)[nH]c(=O)c2nc1
• Canonical SMILES: OCCCCn1cnc2c1nc(Nc1ccccc1)[nH]c2=O
• InChI: InChI=1S/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)
• InChIKey: JHBXNPBKSPYOFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-hydroxybutyl)-2-(phenylamino)-6,9-dihydro-1H-purin-6-one
• IUPAC传统名: GUANINEN2PHENYL94hydroxybutyl
• 别名: 9-(4-Hydroxybutyl)-N2-Phenylguanine

登记号

• PubChem SID: 46507186; 160965680
• PubChem CID: 448110

理论计算性质

JChem

• Acid pKa: 9.434225
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1486549
• LogD (pH = 7.4): 1.1451696
• Log P: 1.1487073
• 摩尔折射率: 85.0568 cm^3
• 极化性: 30.480057 Å^3
• 极化表面积: 91.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.44
• LOG S: -2.59
• 溶解度: 7.75e-01 g/l

详细说明

DrugBank - DB02495

Drug information: experimental