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

• ChemBase编号: 510948
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c12c(nc(nc1N(CC(N1CCOCC1)C)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CC(N1CCOCC1)CN(c1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C19H30N6O/c1-14(25-8-10-26-11-9-25)13-23(2)18-16-12-20-24(3)19(16)22-17(21-18)15-6-4-5-7-15/h12,14-15H,4-11,13H2,1-3H3
• InChIKey: OECZYJXDBQKXDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N,1-dimethyl-N-[2-(morpholin-4-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N,1-dimethyl-N-[2-(morpholin-4-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N,1-dimethyl-N-[2-(4-morpholinyl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3860266
• LogD (pH = 7.4): 2.7189832
• Log P: 2.8498726
• 摩尔折射率: 115.3861 cm^3
• 极化性: 39.7129 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.77
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5