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

• ChemBase编号: 786452
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c12c(nc(nc1N(CC1OCCC1)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C1CCCC1)CC1CCCO1
• InChI: InChI=1S/C17H25N5O/c1-21(11-13-8-5-9-23-13)16-14-10-18-22(2)17(14)20-15(19-16)12-6-3-4-7-12/h10,12-13H,3-9,11H2,1-2H3
• InChIKey: VIEGRMMZMVGZEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N,1-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N,1-dimethyl-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N,1-dimethyl-N-(tetrahydro-2-furanylmethyl)-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): 2.982392
• LogD (pH = 7.4): 3.0469313
• Log P: 3.0478203
• 摩尔折射率: 102.1284 cm^3
• 极化性: 34.504375 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: 1.17
• LOG S: -2.5
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4