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

• ChemBase编号: 594389
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c12nc(nc(c1cnn2C)NCc1onc(c1)CCC)C1CCCC1
• Canonical SMILES: CCCc1noc(c1)CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H24N6O/c1-3-6-13-9-14(25-23-13)10-19-17-15-11-20-24(2)18(15)22-16(21-17)12-7-4-5-8-12/h9,11-12H,3-8,10H2,1-2H3,(H,19,21,22)
• InChIKey: IPEYFRRFEOMCJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.287075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4198105
• LogD (pH = 7.4): 3.4199219
• Log P: 3.4199233
• 摩尔折射率: 109.3904 cm^3
• 极化性: 36.359123 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.0
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6