1,6-dimethyl-N-{1-oxaspiro[4.4]nonan-3-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 865036
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c12c(c(nc(n1)C)NC1CC3(OC1)CCCC3)cnn2C
• Canonical SMILES: Cc1nc(NC2COC3(C2)CCCC3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H21N5O/c1-10-17-13(12-8-16-20(2)14(12)18-10)19-11-7-15(21-9-11)5-3-4-6-15/h8,11H,3-7,9H2,1-2H3,(H,17,18,19)
• InChIKey: HNNPDLZUBZAHIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-{1-oxaspiro[4.4]nonan-3-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,6-dimethyl-N-{1-oxaspiro[4.4]nonan-3-yl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,6-dimethyl-N-1-oxaspiro[4.4]non-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.025093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2553923
• LogD (pH = 7.4): 1.4490936
• Log P: 1.4522284
• 摩尔折射率: 92.9506 cm^3
• 极化性: 30.826937 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.59
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 2