6-cyclopentyl-1-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 513751
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c12nc(nc(c1cnn2C)NCC1OCCC1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCC1CCCO1)C1CCCC1
• InChI: InChI=1S/C16H23N5O/c1-21-16-13(10-18-21)15(17-9-12-7-4-8-22-12)19-14(20-16)11-5-2-3-6-11/h10-12H,2-9H2,1H3,(H,17,19,20)
• InChIKey: KZMKEHHXAOJFED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-1-methyl-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-1-methyl-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.72629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4019096
• LogD (pH = 7.4): 2.4020274
• Log P: 2.4020288
• 摩尔折射率: 97.8936 cm^3
• 极化性: 32.66508 Å^3
• 极化表面积: 64.86 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: 1
• Log P: 1.64
• LOG S: -4.14
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4