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

• ChemBase编号: 745824
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c12nc(nc(c1cnn2C)NCc1noc(c1)C(C)C)C1CCCC1
• Canonical SMILES: CC(c1onc(c1)CNc1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C18H24N6O/c1-11(2)15-8-13(23-25-15)9-19-17-14-10-20-24(3)18(14)22-16(21-17)12-6-4-5-7-12/h8,10-12H,4-7,9H2,1-3H3,(H,19,21,22)
• InChIKey: SPIFRDQNFWEUMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.546318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.463992
• LogD (pH = 7.4): 3.4641025
• Log P: 3.464104
• 摩尔折射率: 109.3166 cm^3
• 极化性: 36.360935 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 2.54
• LOG S: -3.85
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5