6-amino-2-[2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]pyrimidin-4-ol

• ChemBase编号: 643858
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc(cc(n1)O)N)C1CCCC1
• Canonical SMILES: Nc1nc(CCNc2nc(nc3c2cnn3C)C2CCCC2)nc(c1)O
• InChI: InChI=1S/C17H22N8O/c1-25-17-11(9-20-25)16(23-15(24-17)10-4-2-3-5-10)19-7-6-13-21-12(18)8-14(26)22-13/h8-10H,2-7H2,1H3,(H,19,23,24)(H3,18,21,22,26)
• InChIKey: BWVQOINJSUPWBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-2-[2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]pyrimidin-4-ol
• IUPAC传统名: 6-amino-2-[2-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]pyrimidin-4-ol
• 别名: 6-amino-2-{2-[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.356809
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 2.738973
• LogD (pH = 7.4): 2.7393613
• Log P: 2.7393708
• 摩尔折射率: 112.4342 cm^3
• 极化性: 36.67439 Å^3
• 极化表面积: 127.66 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: 6
• 质子供体: 3
• Log P: 0.87
• LOG S: -2.53
• 极化表面积: 127.66 Å^2
• 可自由旋转的化学键: 5