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

• ChemBase编号: 704401
• 分子式: C18H30N8O
• 平均质量: 374.4838
• 单一同位素质量: 374.25425762
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C18H30N8O/c1-24-6-8-25(9-7-24)15-4-5-26(12-13(15)3-2-10-27)17-14-11-20-23-16(14)21-18(19)22-17/h11,13,15,27H,2-10,12H2,1H3,(H3,19,20,21,22,23)/t13-,15+/m1/s1
• InChIKey: VAFZVGPQYOHPKD-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.554587
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.7786953
• LogD (pH = 7.4): -2.01055
• Log P: -0.8555439
• 摩尔折射率: 109.1268 cm^3
• 极化性: 40.62658 Å^3
• 极化表面积: 110.43 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: 6
• 质子供体: 3
• Log P: -1.23
• LOG S: -1.18
• 极化表面积: 110.43 Å^2
• 可自由旋转的化学键: 5