(3S,4S)-1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3,4-diol

• ChemBase编号: 826626
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: c12c(N3C[C@@H]([C@H](CC3)O)O)nc(nc1n(nc2)C)CC
• Canonical SMILES: CCc1nc(N2CC[C@@H]([C@H](C2)O)O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C13H19N5O2/c1-3-11-15-12-8(6-14-17(12)2)13(16-11)18-5-4-9(19)10(20)7-18/h6,9-10,19-20H,3-5,7H2,1-2H3/t9-,10-/m0/s1
• InChIKey: SFKUKGCYQNPUNL-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperidine-3,4-diol
• 别名: (3S*,4S*)-1-(6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3,4-piperidinediol

理论计算性质

JChem

• Acid pKa: 13.647958
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3581732
• LogD (pH = 7.4): 0.4599901
• Log P: 0.46145722
• 摩尔折射率: 86.7208 cm^3
• 极化性: 28.449432 Å^3
• 极化表面积: 87.3 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: 5
• 质子供体: 2
• Log P: -1.39
• LOG S: -1.35
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 2