6-tert-butyl-1-methyl-N-[3-(oxolan-3-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 661177
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c12nc(nc(c1cnn2C)NCCCC1COCC1)C(C)(C)C
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCC1COCC1)C(C)(C)C
• InChI: InChI=1S/C17H27N5O/c1-17(2,3)16-20-14(13-10-19-22(4)15(13)21-16)18-8-5-6-12-7-9-23-11-12/h10,12H,5-9,11H2,1-4H3,(H,18,20,21)
• InChIKey: IXCOAHOPSSDOLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-1-methyl-N-[3-(oxolan-3-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-1-methyl-N-[3-(oxolan-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-1-methyl-N-[3-(tetrahydro-3-furanyl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.520348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0678308
• LogD (pH = 7.4): 3.067933
• Log P: 3.0679343
• 摩尔折射率: 104.6346 cm^3
• 极化性: 35.230934 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.33
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6