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

• ChemBase编号: 645127
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: c12nc(nc(c1cnn2C)NC[C@H]1[C@H](O)CNCC1)C(C)C
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C15H24N6O/c1-9(2)13-19-14(11-7-18-21(3)15(11)20-13)17-6-10-4-5-16-8-12(10)22/h7,9-10,12,16,22H,4-6,8H2,1-3H3,(H,17,19,20)/t10-,12+/m0/s1
• InChIKey: ZMDWJYQGBKPPQO-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-({[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-[({6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]piperidin-3-ol
• 别名: (3S*,4S*)-4-{[(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.546435
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.549113
• LogD (pH = 7.4): -1.5266262
• Log P: 0.76360226
• 摩尔折射率: 98.4762 cm^3
• 极化性: 33.00735 Å^3
• 极化表面积: 87.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.16
• LOG S: -1.86
• 极化表面积: 87.89 Å^2
• 可自由旋转的化学键: 4