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

• ChemBase编号: 706569
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c12nc(nc(c1cnn2C)NC(c1nc(no1)C)CC)C1CCCC1
• Canonical SMILES: CCC(c1onc(n1)C)Nc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C17H23N7O/c1-4-13(17-19-10(2)23-25-17)20-15-12-9-18-24(3)16(12)22-14(21-15)11-7-5-6-8-11/h9,11,13H,4-8H2,1-3H3,(H,20,21,22)
• InChIKey: OWFMGBLFYRFYNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.814465
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3325257
• LogD (pH = 7.4): 3.3326242
• Log P: 3.3326256
• 摩尔折射率: 107.8369 cm^3
• 极化性: 35.506683 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -4.5
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5