1,6-dimethyl-N-{1-oxaspiro[4.5]decan-3-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 564668
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c12c(c(nc(n1)C)NC1CC3(OC1)CCCCC3)cnn2C
• Canonical SMILES: Cc1nc(NC2COC3(C2)CCCCC3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H23N5O/c1-11-18-14(13-9-17-21(2)15(13)19-11)20-12-8-16(22-10-12)6-4-3-5-7-16/h9,12H,3-8,10H2,1-2H3,(H,18,19,20)
• InChIKey: CLSQESXSKBPVIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-{1-oxaspiro[4.5]decan-3-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,6-dimethyl-N-{1-oxaspiro[4.5]decan-3-yl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,6-dimethyl-N-1-oxaspiro[4.5]dec-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): 1.6757222
• LogD (pH = 7.4): 1.8693339
• Log P: 1.8724676
• 摩尔折射率: 97.5516 cm^3
• 极化性: 32.665653 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: 1.88
• LOG S: -4.11
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 2