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

• ChemBase编号: 718966
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C17H27N7O2/c18-17-20-15-13(10-19-22-15)16(21-17)24-4-3-14(12(11-24)2-1-7-25)23-5-8-26-9-6-23/h10,12,14,25H,1-9,11H2,(H3,18,19,20,21,22)/t12-,14+/m1/s1
• InChIKey: UKLHWDAVXQBLQL-OCCSQVGLSA-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-(morpholin-4-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-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 5.5423217
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.0136192
• LogD (pH = 7.4): -1.0308613
• Log P: -0.66600007
• 摩尔折射率: 102.1512 cm^3
• 极化性: 37.971474 Å^3
• 极化表面积: 116.42 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: -0.95
• LOG S: -1.33
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 5