3-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol

• ChemBase编号: 4986
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: CC(C)n1nc(c2c1ncnc2N)c1cc(ccc1)O
• Canonical SMILES: Oc1cccc(c1)c1nn(c2c1c(N)ncn2)C(C)C
• InChI: InChI=1S/C14H15N5O/c1-8(2)19-14-11(13(15)16-7-17-14)12(18-19)9-4-3-5-10(20)6-9/h3-8,20H,1-2H3,(H2,15,16,17)
• InChIKey: MWYBBCLGEHZSCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol
• IUPAC传统名: 3-{4-amino-1-isopropylpyrazolo[3,4-d]pyrimidin-3-yl}phenol
• 别名: 3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL

登记号

• PubChem SID: 99443806; 160968418
• PubChem CID: 24905143

理论计算性质

JChem

• Acid pKa: 9.536135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.066907
• LogD (pH = 7.4): 2.0683682
• Log P: 2.1323605
• 摩尔折射率: 88.8324 cm^3
• 极化性: 30.333143 Å^3
• 极化表面积: 89.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.22
• LOG S: -2.7
• 溶解度: 5.37e-01 g/l

详细说明

DrugBank - DB07335

Drug information: experimental