6-cyclopentyl-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 858179
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c12nc(nc(c1cnn2C)NCc1noc(c1)C)C1CCCC1
• Canonical SMILES: Cc1onc(c1)CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C16H20N6O/c1-10-7-12(21-23-10)8-17-15-13-9-18-22(2)16(13)20-14(19-15)11-5-3-4-6-11/h7,9,11H,3-6,8H2,1-2H3,(H,17,19,20)
• InChIKey: XDHBFDQOTWNUES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-1-methyl-N-[(5-methylisoxazol-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.546339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5898821
• LogD (pH = 7.4): 2.5899928
• Log P: 2.5899942
• 摩尔折射率: 100.321 cm^3
• 极化性: 32.687466 Å^3
• 极化表面积: 81.66 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: 1.66
• LOG S: -3.93
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4