N,1-dimethyl-N-[(3-methyloxetan-3-yl)methyl]-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 593677
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c12c(nc(nc1N(CC1(COC1)C)C)C(C)C)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C(C)C)CC1(C)COC1
• InChI: InChI=1S/C15H23N5O/c1-10(2)12-17-13(11-6-16-20(5)14(11)18-12)19(4)7-15(3)8-21-9-15/h6,10H,7-9H2,1-5H3
• InChIKey: APMAKKAHOPUAQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(3-methyloxetan-3-yl)methyl]-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-N,1-dimethyl-N-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-N,1-dimethyl-N-[(3-methyl-3-oxetanyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5086057
• LogD (pH = 7.4): 2.5880134
• Log P: 2.5891266
• 摩尔折射率: 94.6555 cm^3
• 极化性: 31.550648 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -1.83
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4