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

• ChemBase编号: 532425
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c12nc(nc(c1cnn2C)N[C@@H]1[C@@H](N2CCCC2)COC1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2N[C@H]1COC[C@@H]1N1CCCC1)c1ccncc1
• InChI: InChI=1S/C19H23N7O/c1-25-19-14(10-21-25)18(23-17(24-19)13-4-6-20-7-5-13)22-15-11-27-12-16(15)26-8-2-3-9-26/h4-7,10,15-16H,2-3,8-9,11-12H2,1H3,(H,22,23,24)/t15-,16-/m0/s1
• InChIKey: JUWRDDATYIZYSV-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.958979
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6000147
• LogD (pH = 7.4): 0.1766155
• Log P: 1.3439779
• 摩尔折射率: 125.6425 cm^3
• 极化性: 39.962227 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: 0.72
• LOG S: -1.69
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 4