(3S,4S)-4-[({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]piperidin-3-ol

• ChemBase编号: 615427
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c12c(c(nc(n2)C)NC[C@H]2[C@H](O)CNCC2)c(nn1C)C
• Canonical SMILES: Cc1nc(NC[C@@H]2CCNC[C@H]2O)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C14H22N6O/c1-8-12-13(16-6-10-4-5-15-7-11(10)21)17-9(2)18-14(12)20(3)19-8/h10-11,15,21H,4-7H2,1-3H3,(H,16,17,18)/t10-,11+/m0/s1
• InChIKey: NLPSADLHECNEDR-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-[({trimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]piperidin-3-ol
• 别名: (3S*,4S*)-4-{[(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.546433
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.5341809
• LogD (pH = 7.4): -2.5115318
• Log P: -0.22130132
• 摩尔折射率: 93.8663 cm^3
• 极化性: 31.09058 Å^3
• 极化表面积: 87.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.26
• LOG S: -1.4
• 极化表面积: 87.89 Å^2
• 可自由旋转的化学键: 3