1-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 5663
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: Nc1ncnc2c1c(nn2C(C)(C)C)Cc1cc(ccc1C)C
• Canonical SMILES: Cc1ccc(c(c1)Cc1nn(c2c1c(N)ncn2)C(C)(C)C)C
• InChI: InChI=1S/C18H23N5/c1-11-6-7-12(2)13(8-11)9-14-15-16(19)20-10-21-17(15)23(22-14)18(3,4)5/h6-8,10H,9H2,1-5H3,(H2,19,20,21)
• InChIKey: QUPXEJURIFFVSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-tert-butyl-3-[(2,5-dimethylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-TERT-BUTYL-3-(2,5-DIMETHYLBENZYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE

登记号

• PubChem SID: 99444506; 160969090
• PubChem CID: 11522441

理论计算性质

JChem

• Acid pKa: 19.982582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7671802
• LogD (pH = 7.4): 3.6359386
• Log P: 3.6759794
• 摩尔折射率: 106.1213 cm^3
• 极化性: 35.50671 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.52
• LOG S: -4.0
• 溶解度: 3.10e-02 g/l

详细说明

DrugBank - DB08035

Drug information: experimental