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

• ChemBase编号: 381270
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: c12c(c(nc(n1)CCC)N[C@H](CO)CC)cnn2C
• Canonical SMILES: CCCc1nc(N[C@H](CO)CC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C13H21N5O/c1-4-6-11-16-12(15-9(5-2)8-19)10-7-14-18(3)13(10)17-11/h7,9,19H,4-6,8H2,1-3H3,(H,15,16,17)/t9-/m0/s1
• InChIKey: LSXRAGDEHCRZHM-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)butan-1-ol
• IUPAC传统名: (2S)-2-({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)butan-1-ol
• 别名: (2S)-2-[(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.102575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6785676
• LogD (pH = 7.4): 1.8086615
• Log P: 1.8106028
• 摩尔折射率: 87.5007 cm^3
• 极化性: 28.525665 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.69
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6