4-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-2-one

• ChemBase编号: 824452
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C14H20N6O/c1-14(2,3)13-17-11-9(7-16-19(11)4)12(18-13)20-6-5-15-10(21)8-20/h7H,5-6,8H2,1-4H3,(H,15,21)
• InChIKey: RIYKSKMNGPBCLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-2-one
• IUPAC传统名: 4-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-2-one
• 别名: 4-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.964878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7452446
• LogD (pH = 7.4): 1.7452993
• Log P: 1.7453002
• 摩尔折射率: 91.8094 cm^3
• 极化性: 30.241697 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.82
• LOG S: -1.06
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2