(3S,4S)-4-methoxy-N-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 682146
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c12nc(nc(c1cnn2C)N[C@H]1CN(C[C@@H]1OC)C(C)C)c1ccncc1
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1Nc1nc(nc2c1cnn2C)c1ccncc1)C(C)C
• InChI: InChI=1S/C19H25N7O/c1-12(2)26-10-15(16(11-26)27-4)22-18-14-9-21-25(3)19(14)24-17(23-18)13-5-7-20-8-6-13/h5-9,12,15-16H,10-11H2,1-4H3,(H,22,23,24)/t15-,16-/m0/s1
• InChIKey: CMUGQNHWUXQJFF-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methoxy-N-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4S)-1-isopropyl-4-methoxy-N-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-amine
• 别名: N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.007833
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3911741
• LogD (pH = 7.4): 0.34072116
• Log P: 1.7291831
• 摩尔折射率: 127.2689 cm^3
• 极化性: 40.690968 Å^3
• 极化表面积: 80.99 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: 1
• Log P: 0.1
• LOG S: -1.74
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 5