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

• ChemBase编号: 347445
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: c12c(nc(nc1N(CCCO)C)C(C)(C)C)n(nc2)C
• Canonical SMILES: OCCCN(c1nc(nc2c1cnn2C)C(C)(C)C)C
• InChI: InChI=1S/C14H23N5O/c1-14(2,3)13-16-11(18(4)7-6-8-20)10-9-15-19(5)12(10)17-13/h9,20H,6-8H2,1-5H3
• InChIKey: CRAUOJBDVPGMKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.332006
• LogD (pH = 7.4): 2.3320818
• Log P: 2.3320827
• 摩尔折射率: 92.1326 cm^3
• 极化性: 30.364185 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 0.46
• LOG S: -1.62
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5