1-methyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 664637
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c12nc(nc(c1cnn2C)N[C@@H]1[C@@H](N2CCCCC2)COC1)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2N[C@H]1COC[C@@H]1N1CCCCC1)c1cccnc1
• InChI: InChI=1S/C20H25N7O/c1-26-20-15(11-22-26)19(24-18(25-20)14-6-5-7-21-10-14)23-16-12-28-13-17(16)27-8-3-2-4-9-27/h5-7,10-11,16-17H,2-4,8-9,12-13H2,1H3,(H,23,24,25)/t16-,17-/m0/s1
• InChIKey: ILEWYRHBFSPJRM-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[(3R*,4R*)-4-(1-piperidinyl)tetrahydro-3-furanyl]-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.927609
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0816535
• LogD (pH = 7.4): 0.7133997
• Log P: 1.7642171
• 摩尔折射率: 130.2435 cm^3
• 极化性: 41.80583 Å^3
• 极化表面积: 80.99 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: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.21
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 4