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

• ChemBase编号: 786565
• 分子式: C15H24N6O2S
• 平均质量: 352.45506
• 单一同位素质量: 352.16814504
• SMILES: c12nc(nc(c1cnn2C)NCCN(S(=O)(=O)C)C)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCN(S(=O)(=O)C)C)C1CCCC1
• InChI: InChI=1S/C15H24N6O2S/c1-20(24(3,22)23)9-8-16-14-12-10-17-21(2)15(12)19-13(18-14)11-6-4-5-7-11/h10-11H,4-9H2,1-3H3,(H,16,18,19)
• InChIKey: TZQIVYGQFKSEEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.536116
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0278877
• LogD (pH = 7.4): 1.0280088
• Log P: 1.0280102
• 摩尔折射率: 105.5302 cm^3
• 极化性: 36.210815 Å^3
• 极化表面积: 93.01 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: 1.41
• LOG S: -2.97
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5