1-{2-[({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]morpholin-4-yl}ethan-1-one

• ChemBase编号: 516796
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c12nc(nc(c1cnn2C)NCC1CN(C(=O)C)CCO1)C1CCCC1
• Canonical SMILES: CC(=O)N1CCOC(C1)CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H26N6O2/c1-12(25)24-7-8-26-14(11-24)9-19-17-15-10-20-23(2)18(15)22-16(21-17)13-5-3-4-6-13/h10,13-14H,3-9,11H2,1-2H3,(H,19,21,22)
• InChIKey: SAQPLKYHFVCTHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]morpholin-4-yl}ethan-1-one
• IUPAC传统名: 1-{2-[({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]morpholin-4-yl}ethanone
• 别名: N-[(4-acetyl-2-morpholinyl)methyl]-6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.64835
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1672547
• LogD (pH = 7.4): 1.1673725
• Log P: 1.167374
• 摩尔折射率: 110.6739 cm^3
• 极化性: 37.580967 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 1.17
• LOG S: -2.81
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4