{1-[({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]cyclobutyl}methanol

• ChemBase编号: 416834
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c12nc(nc(c1cnn2C)NCC1(CO)CCC1)C(C)(C)C
• Canonical SMILES: OCC1(CCC1)CNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C16H25N5O/c1-15(2,3)14-19-12(11-8-18-21(4)13(11)20-14)17-9-16(10-22)6-5-7-16/h8,22H,5-7,9-10H2,1-4H3,(H,17,19,20)
• InChIKey: NNSSCNIMYDZWMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]cyclobutyl}methanol
• IUPAC传统名: {1-[({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]cyclobutyl}methanol
• 别名: (1-{[(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}cyclobutyl)methanol

理论计算性质

JChem

• Acid pKa: 15.070984
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6522918
• LogD (pH = 7.4): 2.6523929
• Log P: 2.652394
• 摩尔折射率: 99.4559 cm^3
• 极化性: 33.318268 Å^3
• 极化表面积: 75.86 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: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.88
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5