1-[({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]cyclohexan-1-ol

• ChemBase编号: 538818
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c12nc(nc(c1cnn2C)NCC1(O)CCCCC1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCC1(O)CCCCC1)C1CCCC1
• InChI: InChI=1S/C18H27N5O/c1-23-17-14(11-20-23)16(19-12-18(24)9-5-2-6-10-18)21-15(22-17)13-7-3-4-8-13/h11,13,24H,2-10,12H2,1H3,(H,19,21,22)
• InChIKey: WRNGVWKYXXWYEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]cyclohexan-1-ol
• IUPAC传统名: 1-[({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]cyclohexan-1-ol
• 别名: 1-{[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.405098
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8949053
• LogD (pH = 7.4): 2.8950222
• Log P: 2.8950238
• 摩尔折射率: 106.835 cm^3
• 极化性: 36.272488 Å^3
• 极化表面积: 75.86 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: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.98
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4