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

• ChemBase编号: 713474
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c12c(nc(nc1N(Cc1c(onc1C)C)C)C1CCCC1)n(nc2)C
• Canonical SMILES: Cc1onc(c1CN(c1nc(nc2c1cnn2C)C1CCCC1)C)C
• InChI: InChI=1S/C18H24N6O/c1-11-15(12(2)25-22-11)10-23(3)17-14-9-19-24(4)18(14)21-16(20-17)13-7-5-6-8-13/h9,13H,5-8,10H2,1-4H3
• InChIKey: WGUDNULULXRCDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-[(3,5-dimethylisoxazol-4-yl)methyl]-N,1-dimethyl-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): 3.2148814
• LogD (pH = 7.4): 3.276557
• Log P: 3.277403
• 摩尔折射率: 109.6695 cm^3
• 极化性: 36.282425 Å^3
• 极化表面积: 72.87 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: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -5.07
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4